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Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
Cibrán López, Seán R. Kavanagh, Pol Benítez +4
Pnictogen chalcohalides (MChX) have recently emerged as promising nontoxic and environmentally friendly photovoltaic absorbers, combining strong light absorption coefficients with…
Why Physics Still Matters: Improving Machine Learning Prediction of Material Properties with Phonon-Informed Datasets
Pol Benítez, Cibrán López, Edgardo Saucedo +2
Machine learning (ML) methods have become powerful tools for predicting material properties with near first-principles accuracy and vastly reduced computational cost. However, the…
Band-Gap Tunability in Anharmonic Perovskite-like Semiconductors Driven by Polar Electron-Phonon Coupling
Pol Benítez, Ruoshi Jiang, Siyu Chen +5
The ability to finely tune optoelectronic properties in semiconductors is crucial for the development of advanced technologies, ranging from photodetectors to photovoltaics. In thi…
Machine Learning-Guided Discovery of Temperature-Induced Solid-Solid Phase Transitions in Inorganic Materials
Cibrán López, Joshua Ojih, Ming Hu +3
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical…
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
Cibrán López, Seán R. Kavanagh, Pol Benítez +4
Pnictogen chalcohalides (MChX, M = Bi, Sb; Ch = S, Se; X = I, Br) represent an emerging class of nontoxic photovoltaic absorbers, valued for their favorable synthesis conditions an…
Giant Electron-Phonon Coupling Induced Band-Gap Renormalization in Anharmonic Silver Chalcohalide Antiperovskites
Pol Benítez, Siyu Chen, Ruoshi Jiang +6
Silver chalcohalide antiperovskites (CAP), AgXY (X = S, Se; Y = Br, I), are a family of highly anharmonic inorganic compounds with great potential for energy applications. Ho…