DFT based study of copper calcium halide perovskite nanomaterials for optoelectronic and energy applications

The mechanical, electronic, optical, and thermoelectric analyses of CuCaX3 (X = Cl, Br, I) have been done using DFT based TB-mBJ approach. The stability of CuCaX3 (X = Cl, Br, I) has been confirmed from the enthalpy of formation; values for CuCaCl3, CuCaBr3, and CuCaI3 are −1.07 eV, −1.55 eV, and −2...

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出版年:	Results in Physics
主要な著者:	Shahzad Naseem, Naveed A. Noor, Robina Ashraf, Faisal Alresheedi, Momna Laraib, Abaid ur Rehman, Saira Riaz
フォーマット:	論文
言語:	英語
出版事項:	Elsevier 2024-03-01
主題:	Halide perovskites Direct bandgap Dispersion and polarization of light Figure of merit (ZT) Energy harvesting Optical Properties
オンライン･アクセス:	http://www.sciencedirect.com/science/article/pii/S2211379724001670