Electronic and optical properties of SnO2(110)/MAPbI3(100) interface by first-principles calculations

被引：6
|
作者：
Wang, Lifu [1 ]
Si, Fengjuan [1 ]
Tang, Fuling [1 ,2 ]
Xue, Hongtao [1 ,2 ]
机构：
[1] Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China
[2] Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Gansu, Peoples R China
来源：
MATERIALS RESEARCH EXPRESS | 2019年 / 6卷 / 02期
基金：
国家重点研发计划; 中国国家自然科学基金;
关键词：
first-principles calculations; interface states; SnO2(110)/MAPbI(3)(100) interface; electronic properties; PEROVSKITE SOLAR-CELLS; SOLUTION-PROCESSED SNO2; TOTAL-ENERGY CALCULATIONS; EFFICIENT; TEMPERATURE; NANOCRYSTALS; LAYER; PERFORMANCE;
D O I：
10.1088/2053-1591/aaf2af
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The interface structure, bonding energy, electronic properties and optical absorption properties of SnO2(110)/MAPbI(3)(100) interface were explored using the first-principles calculations. The lattice mismatch between SnO2(110) and MAPbI(3)(100) is 5.8%, and the interface structures were investigated in consideration of two different terminations with bonding energy about -0.79 J m(-2) and -0.70 J m(-2), respectively. Meanwhile, we found some interface states nearby the SnO2 (110)/MAPbI(3)(100) interface. These interface states mainly come from 6s, 6p orbitals of Pb, 5p orbital of I and 2p orbital of O, which present on the first interface layers of MAPbI(3) and SnO2.
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页数：7
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