期刊
MATERIALS TODAY-PROCEEDINGS
卷 5, 期 7, 页码 14857-14861出版社
ELSEVIER
DOI: 10.1016/j.matpr.2018.04.019
关键词
First-principle calculation; Spin-Orbit Coupling; Methyl ammonium metal halide; Hybrid perovskite solar cell
资金
- National Nanotechnology Center (NANOTEC), NSTDA, Ministry of Science and Technology, Thailand, through its program of Center of Excellence Network
Hybrid halide perovskite has been gain appropriate attraction because of their relatively high efficiency in most recently solid-state solar cell development. In this work, A first-principle calculation based on non-local van der Waals-corrected Density Functional Theory (vdW-DFT) is performed to investigate high accuracy atomic structures of a tetragonal structure methyl ammonium (CH3NH3) metal (Pb, Sn) halide (Br-3, Cl-3, I-3). The calculated electronic structures were systematically studied using semi-local exchange-correlation functional (GGA-PBE), non-local functional (hybrid HSE06) and post-DFT approximation (GW). A relativistic effect in metal ion was taken into account by incorporating spin-orbit coupling (SOC) effect to obtain more accurate band gap properties of these materials. Our results shown that SOC corrected the electronic structures about 0.92 eV and 0.19 eV in case of lead ion and tin ion, respectively. The combination between GW approximation and spin-orbit coupling show a good agreement between DFT calculations and experimental studies. This computational scheme is necessary for high accuracy organic-inorganic solar cell design. (C) 2018 Elsevier Ltd. All rights reserved.
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