Speaker
Description
The continuous search for high-performing energy materials in photovoltaics is driving the exploration of novel doping schemes to modify the properties of established semiconductors. This work suggests a study using ab initio calculations based on density functional theory (DFT) to explore the impacts of codoping Bi and Sb in methylammonium lead bromide (MAPbBr$_3$), which is a highly promising perovskite. DFT calculations will be employed in Quantum Espresso code. The possibility of tailoring band structure and improving optical absorption that are
indispensable for photovoltaic applications makes these dopants worth considering. The electronic structure, charge density and optical properties of MAPbBr$_3$ with Bi and Sb will be studied systematically. The research will start with the optimization of crystal structure of
undoped MAPbBr$_3$. Afterwards, various doping concentrations and configurations will be simulated so as to establish the best possible arrangement for dopants. Emphasis will also be put on changes that occur as a result, including gap variation and spectra absorptions. This research expands the understanding of Bi/Sb codoped perovskites in terms of theory but also it supports global goals towards sustainable and high-efficient photovoltaic technologies.
| Abstract Category | Materials Physics |
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