Dispersion-correction density functional theory (DFT+D) and spin-orbit coupling (SOC) method into the structural, electronic, optical and mechanical properties of CH3NH3PbI3
DFT simulations are used to determine the most appropriate approach to reproduce the experimental electronic structure and optical properties besides providing the reliable structural stability of CH3NH3PbI3. In this work, DFT calculations are performed using the generalized gradient approximation (...
| Published in: | Computational Condensed Matter |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Elsevier B.V.
2023
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85143767229&doi=10.1016%2fj.cocom.2022.e00777&partnerID=40&md5=bdda89f8e32893d7ef75e35d35188e1d |