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Optoelectronic and Electronic properties of cubic bulk and 001 surface of CsPbBr3

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arxiv 2108.00877 v1 pith:3NUA66AZ submitted 2021-08-02 cond-mat.mtrl-sci

H. Joshi , R. K. Thapa , Lalrinthara Pachuau , Lalmuanpuia Vanchhawng , D. P. Rai This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords bulkcubicelectronicsurfacecalculationscspbbr3optoelectronicproperties
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First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke Johnson potential (mBJ) are applied. The electronic energy band gap calculations obtained from mBJ shows close approximity with the available experimental results. The cubic bulk phase is investigated for its mechanical stability and is found to bypass other structural phases. The optical absorption of both the bulk and the surface surpasses non-lead based cubic halides and zinc-based organic-inorganic hybrids.

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