时间: 2021-05-01 22:55:20 | 作者:七七分 | 来源: 喜蛋文章网 | 编辑: admin | 阅读: 115次
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TITLE : Design of Lead-Free and Stable Two-Dimensional Dion-JacobsonType Chalcogenide Perovskite (A′ = Ba/Sr/Ca; B = Hf/Zr) with Optimal Band Gap, Strong Optical Absorption, and High Efficiency for Photovoltaics
DOI : 10.1021/acs.chemmater.9b04985
properties | how to investigate |
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Lattice Structure and Stability | 1.lattice parameters and wyckoff position2.tolerance octahedral factors3.formation energy4.decompositon energy5.elastic constant : 2D structure should satisfy C11C22−(C12) 2 > 0 and C66 > 06. cleavage energy and cleavage strength |
Defect Tolerance | |
Electronic Structure | 1. band2. PDOS and partial charge density3. ELF4. band alignment with ETL and HTL |
Carrier Mobility | using deformation potential theory |
Interband Optical Absorption | 1.optical absorption 2. schematic illustration of orbital characters |
Spectroscopic Limited Maximum Efficiency (SLME) | 1. SLME2. JV cuve |
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