Publications

Data-Driven Discovery of Broadband Cr³⁺ Phosphors Emitting in the Second Near-Infrared Window

A. Kumar, A. Akbar, J. Brgoch^*

J. Am. Chem. Soc. 2026, ASAP · doi:10.1021/jacs.6c13733

Near-Infrared Light from Chromium(III)–Based Phosphor-Converted Light-Emitting Diodes

A. Kumar, J. Brgoch^*

Annu. Rev. Mater. Res. 2026, 56, 67–85 · doi:10.1146/annurev-matsci-072924-104401

Disorder Tolerance in LED Phosphor Host CaAlSiN₃: Correlated Cation Disorder with Minimal Electronic Penalty

M. Shymanovich, A. G. Squires^*, J. Brgoch, D. O. Scanlon^*

Chem. Mater. 2026, 38, 7179–7187 · doi:10.1021/acs.chemmater.6c00669

Data-Driven Discovery of Ce³⁺-Activated Phosphors with Target Excitation Energies for Solid-State Lighting

N. Lee, M. Sójka, A. La, S. Sharma, S. R. Kavanagh, D. Ahn, D. O. Scanlon^*, J. Brgoch^*

ACS Appl. Mater. Interfaces 2026, 18, 32921–32930 · doi:10.1021/acsami.6c07772

Chiral Polar Eu₂(SeO₃)₂(SO₄)(H₂O)₂: A Pathway Toward Narrow Optical Linewidths and Microsecond Lifetimes for Quantum Memory Candidates

U. Chinaegbomkpa, E. Oyeka, X. Huai, R. Kumar, M. Liang, B. Lee, J. Brgoch, H. Sanabria, T. Tran^*

J. Am. Chem. Soc. 2026, 148, 16905–16915 · doi:10.1021/jacs.6c00793

A-Site Solid Solution Effects on Electrical Resistivity, Oxidation Resistance, and Hardness of MAX Phases V₂(As_1−xP_x)C and V₂(As_1−xGe_x)C

A. Loloee, M. Scharrer, T. Geraci, H.-F. Zhai, M. Flores, P. Bhatt, A. Riaz, P. Thakur, T.-L. Lee, A. Regoutz, J. Brgoch, J. Khoury, A. Navrotsky, C. Birkel^*

Inorg. Chem. 2026, 65, 3370–3378 · doi:10.1021/acs.inorgchem.5c04921

Rb₄CuSb₂Cl₁₁ and Rb₂In_0.91(0.2)Sb_0.09Cl₅·H₂O: Wide band gap 0D metal halide semiconductors

H. Shoukat, T. Pinky, M. S. Muhammad, Z. Masood, A. Akbar, N. Yamamoto, S. Puri, D. McIlroy, B. Wang, J. Brgoch, B. Saparov^*

Inorg. Chem. 2026, 65, 403–415 · doi:10.1021/acs.inorgchem.5c04529

From Model to Material: Machine Learning Enabled Discovery of LED-Compatible Phosphors

N. Lee, J. Brgoch^*

Adv. Opt. Mater. 2026, 14, e02034 · doi:10.1002/adom.202502034

Identifying Inorganic Solids for Harsh Environments via Machine Learning

J. C. Hickey, A. M. Karimaghaei^‡, M. Flores, S. Hoang, R. Arrieta, A. Kumar, G. Cuervo^‡, P. Zhu^‡, J. Brgoch^*

Chem. Sci. 2025, 16, 20601–20611 · doi:10.1039/D5SC05800G

Enabling High-Temperature Persistence Luminescence in Ca₂Si₅N₈:Eu²⁺,RE³⁺ via Trap State Engineering

A. Akbar, J. Zeler, A. Owczarek, J. Brgoch^*

Adv. Opt. Mater. 2025, 13, e02228 · doi:10.1002/adom.202502228

Machine Learning-Assisted Discovery of Cr³⁺-based Near-Infrared Phosphors

A. Kumar, A. Akbar, H. Lesmes, S. R. Kavanagh, D. O. Scanlon^*, J. Brgoch^*

Chem. Mater. 2025, 37, 7762–7770 · doi:10.1021/acs.chemmater.5c01208

Generating Cyan Emission via Ammonia-Thermal Nitridation: Na_18−xCa_13+xMg₅(PO_4−yN_y)₁₈:Eu²⁺

N. Lee, D. Ahn, J. Brgoch^*

J. Mater. Chem. C 2025, 13, 14069–14078 · doi:10.1039/D5TC01824B

Modulating Optical Properties through Cation Substitution: Composition-Property Relationships in M^I₃M^IIIP₃O₉N:Eu²⁺ (M^I = Na, K; M^III = Al, Ga, In)

N. Lee, J. Zeler, G. Sójka, E. Zych, J. Brgoch^*

Inorg. Chem. Front. 2025, 12, 4186–4198 · doi:10.1039/D5QI00410A

• Featured inside cover article

High-Temperature Oxidation-Resistance of Rare-Earth Transition Metal Silicides: Crystal Chemistry Insights from the Sc−Os−Si System

J. C. Hickey, A. M. Karimaghaei^‡, M. Flores, G. G. C. Peterson, J. Brgoch^*

Chem. Mater. 2024, 36, 7026–7035 · doi:10.1021/acs.chemmater.4c01270

Developing the Na₂CaZr₂Ge₃O₁₂:Cr³⁺ Garnet Phosphor for Advanced NIR pc-LEDs in Night Vision and Bio-Imaging

Z. Liao, M. Sójka, J. Zhong^*, J. Brgoch^*

Chem. Mater. 2024, 36, 4654–4663 · doi:10.1021/acs.chemmater.4c00426

• Invited special issue: C. N. R. Rao at 90

Strong Coupling of Self-Trapped Excitons to Acoustic Phonons in Bismuth Perovskite Cs₃Bi₂I₉

X. He, N. K. Tailor, S. Satapathi, J. Brgoch, D.-S. Yang^*

Adv. Opt. Mater. 2024, 12, 2300199 · doi:10.1002/adom.202300199

A Guide to Comprehensive Phosphor Discovery for Solid-State Lighting

S. Hariyani^*, M. Sójka, A. Setlur, J. Brgoch^*

Nat. Rev. Mater. 2023, 8, 759–775 · doi:10.1038/s41578-023-00605-6

In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science

J. Schrier^*, A. Norquist^*, T. Buonassisi^*, J. Brgoch^*

J. Am. Chem. Soc. 2023, 145, 21699–21716 · doi:10.1021/jacs.3c04783

Twists and Puckers: Tuning Crystal Chemistry in the La(Au_xGe_1−x)₂ Compositional Series

G. G. C. Peterson, K. Hilleke, S. Lotfi, E. Zurek, J. Brgoch^*

J. Am. Chem. Soc. 2023, 145, 21612–21622 · doi:10.1021/jacs.3c07936

Unveiling the Hidden Influence of Defects via Experiment and Data Science

J. Sambur^*, J. Brgoch^*

Chem. Mater. 2023, 35 (18), 7351–7354 · doi:10.1021/acs.chemmater.3c01817

Non-destructive food-quality analysis using near-infrared luminescence from Mg₃Gd₂Ge₃O₁₂:Cr³⁺

C. Li, M. Sójka, J. Zhong^*, J. Brgoch^*

Dalton Trans. 2023, 52, 12892–12898 · doi:10.1039/D3DT01934A

Luminescent Properties of the Sr_8−xBa_xMgY(PO₄)₇:Eu²⁺ Solid Solution

N. Lee, M. Sójka, J. Brgoch^*

Opt. Mater. X 2023, 20, 100257 · doi:10.1016/j.omx.2023.100257

Colossal Chromatic Shift in the Ba₂Ca₂B₄O₁₀:Ce³⁺ Phosphor

M. Sójka, S. Hariyani, N. Lee, J. Brgoch^*

Chem. Mater. 2023, 35, 6491–6501 · doi:10.1021/acs.chemmater.3c01465

Smartphone-Readable RPA-LFA for the High-Sensitivity Detection of Leishmania kDNA using Nanophosphor Reporters

A. N. Danthanarayana, S. Nandy, K. Kourentzi, B. Vu, T. R. Shelite, B. L. Travi, J. Brgoch^*, R. C. Willson^*

PLOS Negl. Trop. Dis. 2023, 17 (7), e0011436 · doi:10.1371/journal.pntd.0011436

Developing Broadband Cr³⁺-Substituted Phosphor Converted Near-Infrared Light Sources

M. Sójka, J. Zhong, J. Brgoch^*

ACS Appl. Opt. Mater. 2023, 1, 1138–1149 · doi:10.1021/acsaom.3c00058

From Laves Phases to Quasicrystal Approximants in the Na–Au–Cd System

R. Arrieta, D. Doan, J. Brgoch^*

Inorg. Chem. 2023, 62, 6873–6881 · doi:10.1021/acs.inorgchem.3c00279

Realizing Wide-Gamut Human-Centric Display Lighting with K₃AlP₃O₉N:Eu²⁺

S. Hariyani, X. Xing, M. Amachraa, J. Bao, S. Ping Ong, J. Brgoch^*

Adv. Opt. Mater. 2023, 11, 2202689 · doi:10.1002/adom.202202689

• Featured backcover article

A Novel Technology for Home Monitoring of Lupus Nephritis that Tracks the Pathogenic Urine Biomarker, ALCAM

C. Mohan, R. Lei, B. Vu, K. Kourentzi, S. Soomro, A. N. Danthanarayana, J. Brgoch, S. Nadimpalli, M. Petri, R. Willson^*

Front. Immunol. 2022, 13, 1044743 · doi:10.3389/fimmu.2022.1044743

Producing Tunable Broadband Near-Infrared Emission through Co-Substitution in (Ga_1−xMg_x)(Ga_1−xGe_x)O₃:Cr³⁺

J. Zhong^*, L. Zeng, W. Zhao, J. Brgoch^*

ACS Appl. Mater. Interfaces 2022, 14, 51157–51164 · doi:10.1021/acsami.2c17902

From Lab to Lamp: Understanding Downconverter Degradation in LED Packages

S. Hariyani, J. Brgoch, F. Garcia-Santamaria, S. P. Sista, J. E. Murphy, A. A. Setlur^*

J. Appl. Phys. 2022, 132, 190901 · doi:10.1063/5.0122735

The Limits of Proxy-Guided Superhard Materials Screening

J. Hickey, J. Brgoch^*

Chem. Mater. 2022, 34, 10003–10010 · doi:10.1021/acs.chemmater.2c02390

Treating Superhard Materials as Anomalies

Z. Zhang, J. Brgoch^*

J. Am. Chem. Soc. 2022, 144, 18075–18080 · doi:10.1021/jacs.2c07957

Phosphorescence in Mn⁴⁺-doped R⁺/R²⁺ germanates (R⁺ = Na⁺ or K⁺, R²⁺ = Sr²⁺)

S. Novikov, Y. Lu, W. Zhang, P. S. Halasyamani, S. Hariyani, J. Brgoch, V. Klepov, H.-C. zur Loye, Y. Mozharivskyj^*

Inorg. Chem. 2022, 61, 9364–9374 · doi:10.1021/acs.inorgchem.2c01364

• Featured cover article

Sensitive and Reliable Fluorescent Thermometer Based on a Red-Emitting Li₂MgHfO₄:Mn⁴⁺ Phosphor

Y. Qin, F. Zhong, Y. Bian, S. Hariyani, Y. Cao, J. Brgoch, T. Seto, M. G. Brik, A. M. Srivastava, X. Wang^*, Y. Wang

Inorg. Chem. 2022, 61, 8126–8134 · doi:10.1021/acs.inorgchem.1c03971

• Featured cover article

Trends in Bulk Compressibility of Mo_2−xW_xBC Solid Solutions

M. E. Parry, J. Hendry, S. Couper, A. M. Tehrani, A. O. Oliynyk, J. Brgoch, L. Miyagi, T. D. Sparks^*

Chem. Mater. 2022, 34, 2569–2575 · doi:10.1021/acs.chemmater.1c03501

The Role of the Bi³⁺ Lone Pair Effect in Bi(H₃O)(SO₄)₂, Bi(HSO₄)₃ and Bi₂(SO₄)₃

M. Hämmer, J. Brgoch, P. Netzsch, H. Höppe^*

Inorg. Chem. 2022, 61, 4102–4113 · doi:10.1021/acs.inorgchem.1c03893

From simple to complex crystal chemistry in the RE–Au–Tt systems (RE = La, Ce, Pr, Nd; Tt = Ge, Pb)

S. Lotfi, R. A. Arrieta, G. G. C. Peterson, P. Delgado^‡, J. Brgoch^*

ACS Org. Inorg. Au 2022, 2, 318–326 · doi:10.1021/acsorginorgau.1c00057

• Featured cover article

Local Environment Rigidity and the Evolution of Optical Properties in the Green-emitting Phosphor Ba_1−xSr_xScO₂F:Eu²⁺

S. Hariyani^⊥, M. Amachraa^⊥, M. Khan^‡, S. P. Ong, J. Brgoch^*

J. Mater. Chem. C 2022, 10, 2955–2964 · doi:10.1039/D1TC05411B

• Featured cover article
• Featured HOT paper

Forming Platinide Phases Under Pressure in the Cs−Pt System

R. A. Arrieta, J. Brgoch^*

J. Phys. Chem. C 2022, 126, 2062–2069 · doi:10.1021/acs.jpcc.1c08561

Modulating Hardness in Sc₂(Ru_5−xTM_x)B₄ through Empirical Considerations and Computational Analysis

J. C. Hickey, J. Brgoch^*

J. Mater. Chem. C 2022, 10, 1488–1497 · doi:10.1039/D1TC05320E

Accessing High-Power Near-Infrared Spectroscopy using Cr³⁺ Substituted Metal Phosphate Phosphors

J. Zhong, C. Li, W. Zhao^*, S. You, J. Brgoch^*

Chem. Mater. 2022, 34, 337–344 · doi:10.1021/acs.chemmater.1c03671

Photoluminescent Molecules and Materials as Diagnostic Reporters in Lateral Flow Assays

A. Danthanarayana, J. Brgoch^*, R. C. Willson^*

ACS Appl. Bio Mater. 2022, 5, 82–96 · doi:10.1021/acsabm.1c01051

Spectral Design of Phosphor-Converted LED Lighting Guided by Color Theory

S. Hariyani, J. Brgoch^*

Inorg. Chem. 2022, 61, 4205–4218 · doi:10.1021/acs.inorgchem.1c02975

• Featured cover article
• Invited view point

The Deep Eutectic Solvent Precipitation Synthesis of Metastable Zn₄V₂O₉

S. Hong, Y. Cheng, S. Hariyani, J. Li, R. M. Doughty, A. Mantravadi, A. N. Adeyemi, E. A. Smith, J. Brgoch, F. E. Osterloh, J. V. Zaikina^*

Inorg. Chem. 2022, 61, 154–169 · doi:10.1021/acs.inorgchem.1c02511

Efficient Broadband Near-Infrared Emission in the GaTaO₄:Cr³⁺ Phosphor

J. Zhong, Y. Zhuo, H. Zhang, W. Zhao^*, J. Wen^*, J. Brgoch^*

Adv. Opt. Mater. 2022, 10, 2101800 · doi:10.1002/adom.202101800

Understanding the β-K₂CO₃-Type Na(Na_0.5Sc_0.5)BO₃:Ce³⁺ Phosphor

J. Zhong, Y. Zhuo, H. Zhang, W. Zhao^*, J. Wen^*, J. Brgoch^*

ECS J. Solid State Sci. Technol. 2021, 10, 096014 · doi:10.1149/2162-8777/ac2780

Determining Temperature-Dependent Vickers Hardness with Machine Learning

Z. Zhang, J. Brgoch^*

J. Phys. Chem. Lett. 2021, 12, 6760–6766 · doi:10.1021/acs.jpclett.1c01845

Efficient and Tunable Luminescence in Ga_2−xIn_xO₃:Cr³⁺ for Near-Infrared Imaging

J. Zhong, Y. Zhuo, F. Du^*, H. Zhang, W. Zhao^*, J. Brgoch^*

ACS Appl. Mater. Interfaces 2021, 13, 31835–31842 · doi:10.1021/acsami.1c05949

Creating a Green-Emitting Phosphor through Selective Rare-Earth Site-Preference in NaBaB₉O₁₅:Eu²⁺

Y. Zhuo, S. Hariyani, J. Zhong, J. Brgoch^*

Chem. Mater. 2021, 33, 3304–3311 · doi:10.1021/acs.chemmater.1c00447

Advancing Human-Centric LED Lighting Using Na₂MgPO₄F:Eu²⁺

S. Hariyani, J. Brgoch^*

ACS Appl. Mater. Interfaces 2021, 13, 16669–16676 · doi:10.1021/acsami.1c00909

• Highlighted by Popular Science, the National Science Foundation, National Public Radio-NPR

SERS-based Ultrasensitive Lateral Flow Assay for Quantitative Sensing of Protein Biomarkers

L. Gunawardhana, K. Kourentzi, A. N. Danthanarayana, J. Brgoch, X. Shan, R. C. Willson, W.-C. Shih^*

IEEE J. Sel. Top. Quantum Electron. 2021, 27, 1–8 · doi:10.1109/JSTQE.2021.3062548

Materials Discovery through Machine Learning Formation Energy

G. G. C. Peterson, J. Brgoch^*

J. Phys. Energy 2021, 3, 022002 · doi:10.1088/2515-7655/abe425

Opportunities for Next-Generation Luminescent Materials through Artificial Intelligence

Y. Zhuo^*, J. Brgoch^*

J. Phys. Chem. Lett. 2021, 12, 764–772 · doi:10.1021/acs.jpclett.0c03203

• Featured cover article
• Invited perspective
• ACS Editors Choice
• Most read paper 2021

Finding the Next Superhard Material through Ensemble Learning

Z. Zhang, A. Mansouri Tehrani, A. O. Oliynyk, B. Day, J. Brgoch^*

Adv. Mater. 2021, 33, 2005112 · doi:10.1002/adma.202005112

• Featured frontispiece

Sr₆(BO₃)₃BN₂ – An Oxidonitridoborate Phosphor Featuring BN₂ Dumbbells

S. Jantz, R. Erdmann, S. Hariyani, J. Brgoch, H. Höppe^*

Chem. Mater. 2020, 32, 8587–8594 · doi:10.1021/acs.chemmater.0c02925

Thermally Robust and Color-tunable Blue-green Emitting BaMgSi₄O₁₀:Eu²⁺,Mn²⁺ Phosphor for Warm White-LEDs

J. Zhong, Y. Zhuo, S. Hariyani, W. Zhao, J. Wen, J. Brgoch^*

Inorg. Chem. 2020, 59, 13427–13434 · doi:10.1021/acs.inorgchem.0c01803

Dual-Site Occupancy Induced Broadband Cyan Emission in Ba₂CaB₂Si₄O₁₄:Ce³⁺

S. You^⊥, Y. Zhuo^⊥, Q. Chen, J. Brgoch^*, R.-J. Xie^*

J. Mater. Chem. C 2020, 8, 15626–15633 · doi:10.1039/D0TC02625E

• Featured cover article
• Featured HOT paper

Local Structure Distortion Induced Broad Band Emission in the All-inorganic BaScO₂F:Eu²⁺ Perovskite

S. Hariyani, J. Brgoch^*

Chem. Mater. 2020, 32, 6640–6649 · doi:10.1021/acs.chemmater.0c02062

Predicting Thermal Quenching in Inorganic Phosphors

M. Amachraa, Z. Wang, H. Tang, S. Hariyani, C. Chen, J. Brgoch, S. P. Ong^*

Chem. Mater. 2020, 32, 6256–6265 · doi:10.1021/acs.chemmater.0c02231

Machine Learning 5d-level Centroid Shift of Ce³⁺ Inorganic Phosphors

Y. Zhuo, S. Hariyani, S. You, P. Dorenbos, J. Brgoch^*

J. Appl. Phys. 2020, 128, 013104 · doi:10.1063/5.0012434

• Invited special issue: Machine Learning for Materials Design and Discovery

Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices

A. Y.-T. Wang, R. J. Murdock, S. K. Kauwe, A. O. Oliynyk, A. Gurlo, J. Brgoch, K. A. Persson, T. D. Sparks^*

Chem. Mater. 2020, 32, 4954–4965 · doi:10.1021/acs.chemmater.0c01907

• Invited editorial

Targeting Productive Composition Space through Machine-Learning Directed Inorganic Synthesis

S. Lotfi^⊥, Z. Zhang^⊥, G. Viswanathan^‡, K. Fortenberry^‡, A. Mansouri Tehrani, J. Brgoch^*

Matter 2020, 3, 261–272 · doi:10.1016/j.matt.2020.05.002

High-Efficiency Blue Photoluminescence in the Cs₂NaInCl₆:Sb³⁺ Double Perovskite Phosphor

M. B. Gray, S. Hariyani, T. A. Strom, J. D. Majher, J. Brgoch, P. M. Woodward^*

J. Mater. Chem. C 2020, 8, 6797–6803 · doi:10.1039/D0TC01037E

• 2020 Journal of Materials Chemistry C most popular articles

Discovering Intermetallics through Synthesis, Computation, and Data-Driven Analysis

S. Lotfi, J. Brgoch^*

Chem. Eur. J. 2020, 26, 8689–8697 · doi:10.1002/chem.202000742

• Invited minireview
• Hot topic
• Featured frontispiece

Tailoring the Mechanical Properties of Earth-Abundant Transition Metal Borides via Bonding Optimization

Z. Zhang, A. Mansouri Tehrani, J. Brgoch^*

J. Phys. Chem. C 2020, 124, 4430–4437 · doi:10.1021/acs.jpcc.9b11240

The Effect of Rare-Earth Substitution on the Debye Temperature of Inorganic Phosphors

S. Hariyani, A. C. Duke, T. Krauskopf, W. G. Zeier, J. Brgoch^*

Appl. Phys. Lett. 2020, 116, 051901 · doi:10.1063/1.5142167

Combining Experiment and Computation to Elucidate the Optical Properties of Ce³⁺ in Ba₅Si₈O₂₁

J. Zhong, S. Hariyani, Y. Zhuo, W. Zhao^*, J. Wen^*, J. Brgoch^*

Phys. Chem. Chem. Phys. 2020, 22, 2327–2336 · doi:10.1039/C9CP05576B

Closing the Cyan Gap Toward Full-Spectrum LED Lighting with NaMgBO₃:Ce³⁺

J. Zhong^⊥, Y. Zhuo^⊥, S. Hariyani, W. Zhao^*, J. Wen^*, J. Brgoch^*

Chem. Mater. 2020, 32, 882–888 · doi:10.1021/acs.chemmater.9b04739

Evaluating Thermal Quenching Temperature in Eu³⁺-Substituted Oxide Phosphors via Machine Learning

Y. Zhuo, S. Hariyani, E. Armijo^‡, Z. A. Lawson^‡, J. Brgoch^*

ACS Appl. Mater. Interfaces 2020, 12, 5244–5250 · doi:10.1021/acsami.9b16065

• Invited special issue: Young Investigator Forum

A Multicolor Multiplex Lateral Flow Assay for High-Sensitivity Analyte Detection Using Persistent Luminescent Nanophosphors

A. Danthanarayana, E. Finley, K. Kourentzi, R. C. Willson^*, J. Brgoch^*

Anal. Methods 2020, 12, 272–280 · doi:10.1039/C9AY02247C

Machine Learning for Structural Materials

T. D. Sparks^*, S. K. Kauwe, M. E. Parry, A. Mansouri Tehrani, J. Brgoch

Annu. Rev. Mater. Res. 2020, 50, 27–48 · doi:10.1146/annurev-matsci-110519-094700

Broad Green Emission in the Leucite-like Cs₂ZnSi₅O₁₂:Eu²⁺ Phosphor

S. Hariyani, E. Armijo^‡, J. Brgoch^*

ECS J. Solid State Sci. Technol. 2020, 9, 016015 · doi:10.1149/2.0222001JSS

• Invited special issue: A tribute to Nobel laureate Isamu Akasaki

Lattice Strain and Texture Analysis of Superhard Mo_0.9W_1.1BC and ReWC_0.8 via Diamond Anvil Cell Deformation

M. Parry, S. Couper, A. Mansouri Tehrani, A. O. Oliynyk, J. Brgoch, L. Miyagi, T. D. Sparks^*

J. Mater. Chem. A 2019, 7, 24012–24018 · doi:10.1039/C9TA06431A

Exploring Main Group Metal Borosulfates: Similarities and Differences of Two New Borosulfates M[B₂O(SO₄)₃] (M = Sr, Pb)

P. Netzsch, P. Gross, H. Takahashi, S. Lotfi, J. Brgoch, H. Höppe^*

Eur. J. Inorg. Chem. 2019, 2019 (36), 3975–3981 · doi:10.1002/ejic.201900838

Unlocking the Key to Persistent Luminescence With X-Ray Absorption Spectroscopy: A Local Structure Investigation of Cr-Substituted Spinel-Type Phosphors

E. Finley, M. Gaultois, J. Brgoch^*

Phys. Chem. Chem. Phys. 2019, 21, 19349–19358 · doi:10.1039/C9CP02655J

Atomic Substitution to Balance Hardness Ductility and Sustainability in Molybdenum Tungsten Borocarbide

A. Mansouri Tehrani, A. O. Oliynyk, Z. Rizvi^‡, M. Parry, T. D. Sparks, J. Brgoch^*

Chem. Mater. 2019, 31, 7696–7703 · doi:10.1021/acs.chemmater.9b02596

Mechanism for Unconventional Nonlinear Elasticity

A. Mansouri Tehrani, A. Lim^‡, J. Brgoch^*

Phys. Rev. B 2019, 100, 060102(R) · doi:10.1103/PhysRevB.100.060102

Single-Crystal Automated Refinement (SCAR): A Data-Driven Method for Determining Inorganic Structures

G. Viswanathan^‡, A. O. Oliynyk^*, E. Antono, J. Ling, B. Merdig, J. Brgoch^*

Inorg. Chem. 2019, 58, 9004–9015 · doi:10.1021/acs.inorgchem.9b00344

Deciphering the Loss of Persistent Red Luminescence in ZnGa₂O₄:Cr³⁺ upon Al³⁺ Substitution

E. Finley, J. Brgoch^*

J. Mater. Chem. C 2019, 7, 2005–2013 · doi:10.1039/C8TC06373G

Hard and Superhard Materials: A Computational Perspective

A. Mansouri Tehrani, J. Brgoch^*

J. Solid State Chem. 2019, 271, 47–58 · doi:10.1016/j.jssc.2018.10.048

• Invited review article

Predicting Pressure-Stabilized Alkali Metal Iridides: A-Ir (A = Rb, Cs)

S. Lotfi, J. Brgoch^*

Comput. Mater. Sci. 2019, 158, 124–129 · doi:10.1016/j.commatsci.2018.11.018

Understanding the Blue-Emitting Orthoborate Phosphor NaBaBO₃:Ce³⁺ through Experiment and Computation

J. Zhong, W. Zhao^*, Y. Zhuo, C. Yan, J. Wen^*, J. Brgoch^*

J. Mater. Chem. C 2019, 7, 654–662 · doi:10.1039/C8TC05629C

Identifying an Efficient, Thermally Robust Inorganic Phosphor Host via Machine Learning

Y. Zhuo, A. Mansouri Tehrani, A. O. Oliynyk, A. C. Duke, J. Brgoch^*

Nat. Commun. 2018, 9, 4377 · doi:10.1038/s41467-018-06625-z

Polyanionic Gold-Tin Bonding and Crystal Structure Preference in REAu_1.5Sn_0.5 (RE = La, Ce, Pr, Nd)

S. Lotfi, A. O. Oliynyk, J. Brgoch^*

Inorg. Chem. 2018, 57, 10736–10743 · doi:10.1021/acs.inorgchem.8b01356

Machine Learning Directed Search for Ultraincompressible, Superhard Materials

A. Mansouri Tehrani, A. O. Oliynyk, M. Parry, Z. Rizvi^‡, S. Couper, F. Lin, L. Miyagi, T. D. Sparks, J. Brgoch^*

J. Am. Chem. Soc. 2018, 140, 9844–9853 · doi:10.1021/jacs.8b02717

Intrinsic Defects Drive Persistent Luminescence in Monoclinic SrAl₂O₄:Eu²⁺

E. Finley, A. Mansouri Tehrani, J. Brgoch^*

J. Phys. Chem. C 2018, 122, 16309–16314 · doi:10.1021/acs.jpcc.8b04378

Searching for Missing Binary Equiatomic Phases: Complex Crystal Chemistry in the Hf–In System

A. O. Oliynyk^*, M. W. Gaultois, M. Hermus, A. J. Morris, A. Mar, J. Brgoch

Inorg. Chem. 2018, 57, 7966–7974 · doi:10.1021/acs.inorgchem.8b01122

Sn[B₂O₃F₂] – The First Tin Fluorooxoborate as Possible NLO Material

S. G. Jantz, M. Dialer, L. Bayarjargal, B. Winkler, L. van Wüllen, F. Pielnhofer, J. Brgoch, R. Weihrich, H. A. Höppe^*

Adv. Opt. Mater. 2018, 6, 1800497–1−1800497–8 · doi:10.1002/adom.201800497

Ba₃Y₂B₆O₁₅:Ce³⁺ − A High Symmetry, Narrow-Emitting Blue Phosphor for Wide-gamut White Lighting

A. C. Duke, S. Hariyani^‡, J. Brgoch^*

Chem. Mater. 2018, 30, 2668–2675 · doi:10.1021/acs.chemmater.8b00111

Predicting the Band Gaps of Inorganic Solids by Machine Learning

Y. Zhuo, A. Mansouri Tehrani, J. Brgoch^*

J. Phys. Chem. Lett. 2018, 9, 1668–1673 · doi:10.1021/acs.jpclett.8b00124

Structure Transformation and Cerium-Substituted Optical Response across the Carbonitridosilicate Solid Solution (La_δY_1−δ)₂Si₄N₆C (δ = 0–0.5)

A. C. Duke, M. Hermus, J. Brgoch^*

Inorg. Chem. 2018, 57, 519–527 · doi:10.1021/acs.inorgchem.7b02898

Disentangling Structural Confusion through Machine Learning: Structure Prediction and Polymorphism of Equiatomic Ternary Phases ABC

A. O. Oliynyk, L. A. Adutwum, B. W. Rudyk, H. Pisavadia, S. Lotfi, V. Hlukhyy, J. J. Harynuk^*, A. Mar^*, J. Brgoch^*

J. Am. Chem. Soc. 2017, 139, 17870–17881 · doi:10.1021/jacs.7b08460

Reducing Particle Size of Persistent Luminescent SrAl₂O₄:Eu²⁺,Dy³⁺ via Microwave-Assisted, Reverse Micelle Synthesis

E. Finley, A. S. Paterson, A. Cobb^‡, R. C. Willson, J. Brgoch^*

Opt. Mater. Express 2017, 7, 2597–2616 · doi:10.1364/OME.7.002597

Tunable Optical Properties and Increased Thermal Quenching in the Blue-Emitting Phosphor Series: Ba₂(Y_1–xLu_x)₅B₅O₁₇:Ce³⁺ (x = 0–1)

M. Hermus, P.-C. Phan^‡, A. C. Duke, J. Brgoch^*

Chem. Mater. 2017, 29, 5267–5275 · doi:10.1021/acs.chemmater.7b01416

Balancing Mechanical Properties and Sustainability in the Search for Superhard Materials

A. Mansouri Tehrani, L. Ghadbeigi, J. Brgoch^*, T. D. Sparks^*

Integr. Mater. Manuf. Innov. 2017, 6, 1–8 · doi:10.1007/s40192-017-0085-4

A Low-Cost Smartphone-Based Platform for Highly Sensitive Point-of-Care Testing with Persistent Luminescent Phosphors

A. S. Paterson, B. Raja, V. Mandadi, B. Townsend, M. Lee, A. Buell, B. V. Vu, J. Brgoch, R. C. Willson^*

Lab Chip 2017, 17, 1051–1059 · doi:10.1039/c6lc01167e

• Featured Inside Back Cover

Impact of Vacancies on the Mechanical Properties of Ultra-Incompressible, Hard Rhenium Subnitrides: Re₂N and Re₃N

A. Mansouri Tehrani, J. Brgoch^*

Chem. Mater. 2017, 29, 2542–2549 · doi:10.1021/acs.chemmater.6b04408

Correlating Local Compositions and Structures with the Macroscopic Optical Properties of Ce³⁺-doped CaSc₂O₄, an Efficient Green-emitting Phosphor

N. C. George, J. Brgoch, A. J. Pell, A. Jaffe^‡, D. Geraldine, A. Llobet, G. Pintacuda, R. Seshadri, B. Chmelka^*

Chem. Mater. 2017, 29, 3538–3546 · doi:10.1021/acs.chemmater.6b05394

Optimizing Blue Persistent Luminescence in (Sr_1−δBa_δ)₂MgSi₂O₇:Eu²⁺,Dy³⁺ via Solid Solution for Use in Point-of-care Diagnostics

E. Finley, A. Cobb^‡, A. C. Duke, A. S. Paterson, J. Brgoch^*

ACS Appl. Mater. Interfaces 2016, 8, 26956–26963 · doi:10.1021/acsami.6b10303

Determining a Structural Distortion and Anion Ordering in La₂Si₄N₆C via Computation and Experiment

M. Hermus, A. Mansouri Tehrani, J. Brgoch^*

Inorg. Chem. 2016, 55, 9454–9460 · doi:10.1021/acs.inorgchem.6b01687

Yellow-Green Luminescence and Extreme Thermal Quenching in the Sr₆M₂Al₄O₁₅:Eu²⁺ (M = Y, Lu, Sc) Phosphor Series

A. C. Duke, E. Finley, M. Hermus, J. Brgoch^*

Solid State Sci. 2016, 60, 108–113 · doi:10.1016/j.solidstatesciences.2016.08.013

Pressure-Stabilized Ir^3– in a Superconducting Potassium Iridide

J. Brgoch^*, M. Hermus

J. Phys. Chem. C 2016, 120, 20033–20039 · doi:10.1021/acs.jpcc.6b06732

Iodine Anions beyond −1: Formation of Li_nI (n = 2–5) and Its Interaction with Quasiatoms

J. Botana, J. Brgoch, C. Hou, M. S. Miao^*

Inorg. Chem. 2016, 55, 9377–9382 · doi:10.1021/acs.inorgchem.6b01561

Ab Initio Structure Determination and Photoluminescent Properties of an Efficient, Thermally Stable Blue Phosphor: Ba₂Y₅B₅O₁₇:Ce³⁺

M. Hermus, P.-C. Phan^‡, J. Brgoch^*

Chem. Mater. 2016, 28, 1121–1127 · doi:10.1021/acs.chemmater.5b04542

Data Mining Our Way to the Next Generation of Thermoelectrics

T. D. Sparks^*, M. Gaultois, A. Oliynyk, J. Brgoch, B. Meredig

Scripta Mater. 2016, 111, 10–15 · doi:10.1016/j.scriptamat.2015.04.026

Anionic Chemistry of Noble Gases: Formation of Mg–NG (NG = Xe, Kr, Ar) Compounds under Pressure

M. S. Miao^*, X.-L. Wang, J. Brgoch, F. Spera, M. G. Jackson, G. Kresse, H.-Q. Lin

J. Am. Chem. Soc. 2015, 137, 14122–14128 · doi:10.1021/jacs.5b08162

Discovery of γ-MnP₄ and the Polymorphism of Manganese Tetraphosphide

D. Henge, M. Hermus, C. Litterscheid, N. Wagner, J. Beck, B. A. Albert, J. Brgoch^*

Inorg. Chem. 2015, 54, 8761–8768 · doi:10.1021/acs.inorgchem.5b01372

Influencing the Martensitic Phase Transformation in NiTi through Point Defects

A. Mansouri Tehrani, H. Shahrokhshahi, N. Parvin, J. Brgoch^*

J. Appl. Phys. 2015, 118, 014901 · doi:10.1063/1.4923474

Nb₂O₂F₃: A Reduced Niobium (III/IV) Oxyfluoride with a Complex Structural, Magnetic and Electronic Phase Transition

T. T. Tran, M. Gooch, B. Lorenz, A. P. Litvinchuk, M. G. Sorolla II, J. Brgoch, P. C. W. Chu, A. M. Guloy^*

J. Am. Chem. Soc. 2015, 137, 636–639 · doi:10.1021/ja511745q

Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts

K. Denault, J. Brgoch, S. D. Kloß^‡, M. Gaultois, J. Siewenie, K. Page, R. Seshadri^*

ACS Appl. Mater. Interfaces 2015, 7, 7264–7272 · doi:10.1021/acsami.5b00445

Manganese Tetraboride, MnB₄: High-Temperature Crystal Structure, p–n Transition, ⁵⁵Mn NMR Spectroscopy, Solid Solutions, and Mechanical Properties

A. Knappschneider, C. Litterscheid, J. Brgoch, N. C. George, S. Henke, J. G. Hu, A. K. Cheetham, R. Seshadri, B. Albert^*

Chem. Eur. J. 2015, 21, 8177–8181 · doi:10.1002/chem.201406631

Local Structure and Structural Rigidity of the Green Phosphor β-SiAlON:Eu²⁺

J. Brgoch^*, M. Gaultois, M. Balasubramanian, K. Page, B.-C. Hong, R. Seshadri

Appl. Phys. Lett. 2014, 105, 181904–1−181904–4 · doi:10.1063/1.4901104

Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI₃ and CsPbI₃: Implications for Main-Group Halide Perovskite Photovoltaics

J. Brgoch, A. Lehner, M. Chabinyc, R. Seshadri^*

J. Phys. Chem. C 2014, 118, 27721–27727 · doi:10.1021/jp508880y

Data-driven Discovery of Energy Materials: Efficient BaM₂Si₃O₁₀:Eu²⁺ (M = Sc, Lu) Phosphors for Application in Solid State White Lighting

J. Brgoch, K. Hasz^‡, K. A. Denault, C. K. H. Borg^‡, A. A. Mikhailovsky, R. Seshadri^*

Faraday Discuss. 2014, 176, 333–347 · doi:10.1039/c4fd00125g

Accessing (Ba_1−xSr_x)Al₂Si₂O₈:Eu²⁺ Phosphors for Solid State White Lighting via Microwave-Assisted Preparation: Tuning Emission Color by Coordination Environment

J. Brgoch, S. D. Kloß^‡, K. A. Denault, R. Seshadri^*

Z. Anorg. Allg. Chem. 2014, 640, 1182–1189 · doi:10.1002/zaac.201400003

• C.N.R. Rao Festschrift

Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr_xBa_2−xSiO₄:Eu²⁺ Orthosilicate Phosphors

K. A. Denault, J. Brgoch, M. Gaultois, A. A. Mikhailovsky, R. Petry, H. Winkler, S. P. DenBaars, R. Seshadri^*

Chem. Mater. 2014, 26, 2275–2282 · doi:10.1021/cm500116u

Rapid Microwave Preparation and ab Initio Studies of the Stability of the Complex Noble Metal Oxides La₂BaPdO₅ and La₂BaPtO₅

L. Misch, J. Brgoch, A. Birkel, T. Mates, G. D. Stucky, R. Seshadri^*

Inorg. Chem. 2014, 53, 2628–2634 · doi:10.1021/ic4030124

Peierls-distorted Monoclinic MnB₄ with a Mn–Mn Bond

A. Knappschneider, C. Litterscheid, N. C. George, J. Brgoch, N. Wagner, J. Beck, J. A. Kurzman, R. Seshadri, B. Albert^*

Angew. Chem. Int. Ed. 2014, 53, 1684–1688 · doi:10.1002/anie.201306548

Average and Local Structural Origins of the Optical Properties of the Nitride Phosphor La_3−xCe_xSi₆N₁₁ (0 < x ≤ 3)

N. George, A. Birkel, J. Brgoch, B.-C. Hong, A. Mikhailovsky, K. Page, A. Llobet, R. Seshadri

Inorg. Chem. 2013, 52, 13730–13741 · doi:10.1021/ic402318k

Rapid Microwave Preparation of Cerium-substituted Sodium Yttrium Silicate Phosphors for Solid State White Lighting

J. Brgoch^*, C. K. H. Borg^‡, K. A. Denault, J. R. Douglas^‡, T. A. Strom, S. P. DenBaars, R. Seshadri

Solid State Sci. 2013, 26, 115–120 · doi:10.1016/j.solidstatesciences.2013.10.004

Structure–composition relationships and optical properties in cerium-substituted (Sr,Ba)₃(Y,La)(BO₃)₃ borate phosphors

K. A. Denault, Z. Cheng^‡, J. Brgoch, S. P. DenBaars, R. Seshadri^*

J. Mater. Chem. C 2013, 1, 7339–7345 · doi:10.1039/c3tc31621a

Proxies from ab-initio Calculations for Screening Efficient Ce³⁺ Phosphor Hosts

J. Brgoch^*, S. P. DenBaars, R. Seshadri

J. Phys. Chem. C 2013, 117, 17955–17959 · doi:10.1021/jp405858e

On the Stereochemical Inertness of the Auride Lone-Pair: Ab-initio Studies of AAu (A = K, Rb, Cs)

M. S. Miao, J. Brgoch, A. Krishnapriyan^‡, A. R. Goldmann, J. A. Kurzman, R. Seshadri^*

Inorg. Chem. 2013, 52, 8183–8189 · doi:10.1021/ic400947p

An Efficient, Thermally Stable Cerium-Based Silicate Phosphor for Solid State White Lighting

J. Brgoch^*, C. K. H. Borg^‡, K. A. Denault, A. A. Mikhailovsky, S. P. DenBaars, R. Seshadri

Inorg. Chem. 2013, 52, 8010–8016 · doi:10.1021/ic400614r

Scaffolds of magnetically active 3d metals in the valence electron controlled borides Ti_9−xM_2+xRu₁₈B₈ (M = Cr–Ni; x = 0.5–1): Structural, electronic and magnetic properties

C. Goerens^⊥, J. Brgoch^⊥, G. J. Miller, B. P. T. Fokwa^*

J. Solid State Chem. 2013, 204, 283–290 · doi:10.1016/j.jssc.2013.05.040

Magnetic Ordering in Tetragonal 3d Metal Arsenides M₂As (M = Cr, Mn, Fe): An ab-initio Investigation

Y. Zhang, J. Brgoch, G. J. Miller^*

Inorg. Chem. 2013, 52, 3013–3021 · doi:10.1021/ic3024716

Tuning luminescent properties through solid-solution in (Ba_1−xSr_x)₉Sc₂Si₆O₂₄:Ce³⁺,Li⁺

J. Brgoch^*, C. K. H. Borg^‡, K. A. Denault, S. P. DenBaars, R. Seshadri

Solid State Sci. 2013, 18, 149–154 · doi:10.1016/j.solidstatesciences.2013.01.011

Determination of a New Structure type in the Sc-Fe-Ge-Sn System

J. Brgoch, S. Ran, S. Thimmaiah, P. C. Canfield, G. J. Miller^*

J. Alloys Compd. 2013, 546, 300–306 · doi:10.1016/j.jallcom.2012.08.046

Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques

S. Steinberg, J. Brgoch, G. J. Miller^*, G. Meyer

Inorg. Chem. 2012, 51, 11356–11364 · doi:10.1021/ic300838a

C−H Insertion Catalyzed by Tetratolylporphyrinato Methyliridium via a Metal-Carbene Intermediate

B. J. Anding, J. Brgoch, G. J. Miller, L. K. Woo^*

Organometallics 2012, 31, 5586–5590 · doi:10.1021/om3005433

Atomic site preferences and its effect on magnetic structure in the intermetallic borides M₂Fe(Ru_0.8T_0.2)₅B₂ (M = Sc, Ti, Zr; T = Ru, Rh, Ir)

J. Brgoch, Y. A. Mahmoud^‡, G. J. Miller^*

J. Solid State Chem. 2012, 196, 168–174 · doi:10.1016/j.jssc.2012.06.010

Validation of Interstitial Iron and Consequences of Nonstoichiometry in Mackinawite (Fe_1+xS)

J. Brgoch, G. J. Miller^*

J. Phys. Chem. A 2012, 116, 2234–2243 · doi:10.1021/jp206992z

• Featured cover article

Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Synthesis Crystal Chemistry and Magnetism

C. Goerens, J. Brgoch, G. J. Miller, B. P. T. Fokwa^*

Inorg. Chem. 2011, 50, 6289–6296 · doi:10.1021/ic200668j

Scaffolding, Ladders, Chains, and Rare Ferrimagnetism in Intermetallic Borides: Electronic Structure Calculations and Magnetic Ordering

J. Brgoch, C. Goerens, B. P. T. Fokwa, G. J. Miller^*

J. Am. Chem. Soc. 2011, 133, 6832–6840 · doi:10.1021/ja200909r

Structure, Bonding, and Magnetic Response in Two Complex Borides: Zr₂Fe_1−δRu_5+δB₂ and Zr₂Fe_1−δ(Ru_1−xRh_x)_5+δB₂

J. Brgoch, S. Yeninas, R. Prozorov, G. J. Miller^*

J. Solid State Chem. 2010, 183, 2917–2924 · doi:10.1016/j.jssc.2010.09.025