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Chem. Sci., 2022, 13, 5872
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High-throughput identification of materials for silicon tandem solar cells

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Sustainable Energy Fuels, 2023, 7, 812
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A high-throughput computational dataset of halide perovskite alloys

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Pattern-free solar absorber driven by superposed Fabry–Perot resonances

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Phys. Chem. Chem. Phys., 2023, 25, 10628
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Theoretical insights into the defect performance of the wide bandgap semiconductor BaS

Yu Chen, S. W. Fan and G. Y. Gao

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Latest directions in p-type transparent conductor design

Joe Willis and David O. Scanlon

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Differences and similarities in the chemical bonding of intermetallic phases in the Ca–Al–Pt system

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Chem. Sci., 2025, 16, 17900
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Cu2SiSe3 as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites

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Unveiling the optoelectronic and thermoelectric properties of Cs2HgM (M = Se, Te) semiconductors for sustainable optoelectronic technologies

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Inorganic Chemistry Communications, 2025, 179, 114837
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The origin of the P-type conductivity for Cu and Ag-doped NiO: Density functional theory study

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Indirect Band Gap Semiconductors for Thin-Film Photovoltaics: High-Throughput Calculation of Phonon-Assisted Absorption

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Emerging Earth-Abundant Solar Absorbers

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ACS Energy Lett., 2022, 7, 1553
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KCu3S2: A Layered Inorganic Chalcogenide Semiconductor as a Promising Light Absorber

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Inorg. Chem., 2025, 64, 18687
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Non-stoichiometry in SnS: How it affects thin-film morphology and electrical properties

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APL Materials, 2025, 13
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Advances and challenges in DFT-based energy materials design

Jun Kang, Xie Zhang and Su-Huai Wei

Chinese Phys. B, 2022, 31, 107105
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Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Janine George, Guido Petretto, Aakash Naik, Marco Esters, Adam J. Jackson, Ryky Nelson, Richard Dronskowski, Gian‐Marco Rignanese and Geoffroy Hautier

ChemPlusChem, 2022, 87
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Combined ab initio and experimental screening of phase stabilities in the Ce-Fe-Ti- X system ( X=3d and 4d metals)

Halil İbrahim Sözen, Semih Ener, Fernando Maccari, Bahar Fayyazi, Oliver Gutfleisch, Jörg Neugebauer and Tilmann Hickel

Phys. Rev. Materials, 2023, 7
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A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning

Arun Mannodi-Kanakkithodi

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The SrS doped with Cl and K: a promising ambipolar semiconductor for transparent electronics application

Yu Chen, S W Fan and G Y Gao

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From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors

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PRX Energy, 2024, 3
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Mg2Si and Ca2Si semiconductors for photovoltaic applications: Calculations based on density-functional theory and the Bethe-Salpeter equation

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Phys. Rev. Applied, 2024, 22
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Roadmap on established and emerging photovoltaics for sustainable energy conversion

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Bridging theory and experiment in defect-tolerant semiconductors for photovoltaics

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Nat Rev Mater, 2025, 10, 311
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The transparency and p-type defects for group IV atoms doped AlP: the hybrid functional study

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First principles study of thermo-physical and opto-electronic properties of NaCuTe, NaCuSe and NaScSn as potential photovoltaics

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Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO2

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Analysis of Na2CuP ternary semiconductor compound for optoelectronic application by first-principles methods using GGA and mGGA functionals

Robinson Musembi, Mwende Mbilo, Martin Nyamunga and John Kachila

Computational Condensed Matter, 2024, 40, e00927
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Discovery of the Zintl-phosphide BaCd2P2 as a long carrier lifetime and stable solar absorber

Zhenkun Yuan, Diana Dahliah, Muhammad Rubaiat Hasan, Gideon Kassa, Andrew Pike, Shaham Quadir, Romain Claes, Cierra Chandler, Yihuang Xiong, Victoria Kyveryga, Philip Yox, Gian-Marco Rignanese, Ismaila Dabo, Andriy Zakutayev, David P. Fenning, Obadiah G. Reid, Sage Bauers, Jifeng Liu, Kirill Kovnir and Geoffroy Hautier

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First-principles study of novel CuAgX (X = S, se) semiconductors: Probing electronic, optical, thermodynamic, and thermoelectric properties

Muhammad Salman Khan, Banat Gul, Gulzar Khan, Abdelhay Salah Mohamed and Faheem Abbas

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Eco-Designed Material for Next-Generation Electronics: Mn-Doped EuS2 Bridging Green Photovoltaics and Energy-Efficient

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Micro and Nanostructures, 2025, 208411
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Low‐Temperature Synthesis of Stable CaZn2P2 Zintl Phosphide Thin Films as Candidate Top Absorbers

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Advanced Energy Materials, 2024, 14
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Ternary alkali-metal copper chalcogenides ACuX ( A=Na,K and X=S,Se,Te ): Promising candidates for harvesting solar energy

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Phys. Rev. Applied, 2024, 22
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Phosphosulfide semiconductors for optoelectronics and solar energy conversion

Lena A Mittmann and Andrea Crovetto

J. Phys. Mater., 2024, 7, 021002
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Exploring cesium–tellurium phase space via high-throughput calculations beyond semi-local density-functional theory

Holger-Dietrich Saßnick and Caterina Cocchi

The Journal of Chemical Physics, 2022, 156
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Design ambipolar conductivity on wide-gap semiconductors: The case of Al- and Na-doped CaS

Yu Chen, S.W. Fan and G.Y. Gao

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High-throughput identification of spin-photon interfaces in silicon

Yihuang Xiong, Céline Bourgois, Natalya Sheremetyeva, Wei Chen, Diana Dahliah, Hanbin Song, Jiongzhi Zheng, Sinéad M. Griffin, Alp Sipahigil and Geoffroy Hautier

Sci. Adv., 2023, 9
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Cost Effective Photothermal Materials Selection for Direct Solar-Driven Evaporation

Husam Eltigani, Viriyah Chobaomsup and Yuttanant Boonyongmaneerat

ACS Omega, 2024, 9, 27872
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Transparency and p-Type Conductivity of BeSe Doped with Group VA Atoms: A Hybrid Functional Study

S. W. Fan, Yu Chen and L. Yang

J. Phys. Chem. C, 2022, 126, 19446
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Ba3.5Cu7.55In1.15Se9: A Wide-Bandgap Copper Indium Selenide Reveals Strong Luminescence and Third-Harmonic Generation

Yu-Hsuan Su, Wei-Liang Chen, Hye Ryung Byun, Yu-Fu Zhang, Min-Rui Zhuang, Yu-Cih Lin, Chung-Kai Chang, Po-Yuan Wang, Che-Cheng Lin, Kuang-I Lin, Hsin-Kuan Liu, Min-Kai Lee, Joon I. Jang, Yu-Ming Chang and Kuei-Fang Hsu

Inorg. Chem., 2023, 62, 1570
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Phase Diagram, Electronic Structure, and Optical Properties of KCuTe1–xSex Photocathodes: A Computational Study

Arini Kar, K. R. Balasubramaniam and Dayadeep S. Monder

ACS Appl. Energy Mater., 2025, 8, 8418
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Computationally accelerated discovery of functional and structural Heusler materials

Jiangang He, Karin M. Rabe and Chris Wolverton

MRS Bulletin, 2022, 47, 559
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