Computational study of quasi-molecular chalcogenides and chalco-halides materials [Sb2(S,Se)3 and Sb(S,Se)(I,Br)] for their practical integration in photovoltaic solar cells. The computational techniques employed in this project will rely on density functional theory (DFT) and involve the calculation of structural, optoelectronic and defects formation properties (under the supervision of Dr. Claudio Cazorla). These studies will provide theoretical guidance and support for practical realizations of photovoltaic devices (lead by Prof. Edgardo Saucedo).
Functions:
To perform first-principles simulations of materials based on density functional theory
To perform theoretical studies of the structural, optoelectronic and defects formation, among others, of quasi-molecular chalcogenide and chalco-halide materials
To work in close collaboration with an experimental research team aimed at developing novel solar cells and photovoltaic devices based on quasi-molecular chalcogenide and chalco-halide materials
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