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Korean Journal of Metals and Materials > Volume 59(4); 2021 > Article
Korean Journal of Metals and Materials 2021;59(4): 256-261. doi: https://doi.org/10.3365/KJMM.2021.59.4.256
MAPbI3 구조를 기반으로 한 하이브리드 유무기 할라이드 페로브스카이트 구조의 합리적인 DFT 계산 방법 연구
이진웅1, 박운배2
A Reasonable DFT Calculation Method for Hybrid Organic-Inorganic Halide Perovskites
Jin-Woong Lee1, Woon Bae Park2
1Faculty of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul 05006, Republic of Korea
2Department of Printed Electronics Engineering, Sunchon National University, Chonnam 57922, Republic of Korea
Correspondence  Woon Bae Park ,Tel: +82-61-750-5262, Email: wbpark@scnu.ac.kr
Received: 10 February 2021;  Accepted: 18 February 2021.  Published online: 24 March 2021.
Hybrid Organic-Inorganic Perovskites (HOIP) have received a great deal of attention as a key material for applications like solar cells and light emitting devices because of their many advantages, in spite of their stability and toxicity issues. Attempting to discover and characterize novel HOIPs using just an experimental approach would be prohibitively time-and-cost-consuming. Using theoretical or empirical calculations would greatly help. For these reasons, HOIP has been actively investigated using DFT (Density Functional Theory) calculations, which have significantly reduced research time and cost. However, the input model structure treatment needs to be standardized to avoid unnecessary complications. For this purpose, a sort of optimization of DFT calculation protocols for HOIPs is essential, because DFT calculation results are greatly affected by the input model structure arrangements and exchange-correlation functionals. In this paper, we used DFT to calculate the band gap, formation energy, and effective mass of the well-known cubic perovskite structure, methylammonium lead iodide (CH3NH3PbI3: MAPbI3) with and without the van der Waals function and SOC (Spin Orbit Coupling) and various geometrical molecule arrangements in the structure. In particular, the initial orientation of the ‘A’ site molecule in the input model structure was intensively investigated in terms of band gap, formation energy and effective mass. It was found that the relaxation-induced final structure was greatly influenced by the initial orientation of the molecule and thereby significantly affected the DFT-calculated result.
Keywords: hybrid organic-inorganic perovskite, density functional theory, band gap, effective mass, formation energy
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