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

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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Bibliographic Details
Main Authors: Shahzad Naseem, Naveed A. Noor, Robina Ashraf, Faisal Alresheedi, Momna Laraib, Abaid ur Rehman, Saira Riaz
Format: Article
Language:English
Published: Elsevier 2024-03-01
Series:Results in Physics
Subjects:
Halide perovskites
Direct bandgap
Dispersion and polarization of light
Figure of merit (ZT)
Energy harvesting
Optical Properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379724001670

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http://www.sciencedirect.com/science/article/pii/S2211379724001670

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