9 citations · 10 across the 12 of their papers we have counts for
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Surface Physics of Low-Dimensional Pnictogen Chalcohalides and Its Impact on Photovoltaic Technologies
Cibrán López, David Rovira, Álex Jiménez-Arguijo +3
Low-dimensional pnictogen chalcohalides (MChX; M = Bi, Sb; Ch = S, Se; X = I, Br) are promising non-toxic semiconductors for solar energy conversion, yet the power conversion effic…
Machine Learning-Accelerated Band-Edge Engineering of Pnictogen Chalcohalide Solid Solutions for Solar Energy Technologies
Cibrán López, David Rovira, Edgardo Saucedo +1
Pnictogen chalcohalide (MChX; M=Bi,Sb; Ch=S,Se; X=I,Br) solid solutions combine earth-abundant constituents, tunable band gaps (- eV), and strong optical absorption, maki…
Thermodynamics-Informed Machine Learning for Energy Materials Discovery
Pol Benítez, Cibrán López, Claudio Cazorla
Machine learning (ML) is transforming materials discovery by enabling rapid prediction of properties that previously required computationally expensive first-principles calculation…
Carrier Localization in Pnictogen-Based Chalcohalides from Defect-Bound Hot Polarons
Xiaoyu Guo, Junzhi Ye, Cibrán Lopez Alvarez +19
Pnictogen-based solar absorbers have gained prominence as promising nontoxic and stable alternatives to lead-halide perovskites (LHPs), but are severely limited by carrier localiza…
Machine Learning Modeling of Temperature-Dependent Optoelectronic Properties of Anharmonic Solid Solutions
Pol Benítez, Cibrán López, Edgardo Saucedo +1
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including…
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…
Parallel Exploration of the Optoelectronic Properties of (Sb,Bi)(S,Se)(Br,I) Chalcohalides
Rasmus S. Nielsen, Ángel Labordet Álvarez, Axel G. Medaille +8
Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrat…
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…
Crystal Structure Prediction and Phase Stability in Highly Anharmonic Silver-Based Chalcohalide Anti-Perovskites
Pol Benítez, Cibrán López, Cong Liu +4
Silver-based chalcohalide anti-perovskites (CAP), AgBC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrationa…