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：
中国国家自然科学基金; 国家重点研发计划;
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.
引用
收藏
页数：7
相关论文
共 50 条
  • [31] Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO2 and SnO via First-Principles Simulations
    Park, Jongwoo
    Saidi, Wissam A.
    Chorpening, Benjamin
    Duan, Yuhua
    JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (40): : 22231 - 22238
  • [32] Impact of fluorine and chlorine doping on the structural, electronic, and optical properties of SnO2: first-principles study
    Larbi, F.
    Bourahla, S.
    Moustefai, S. Kouadri
    Elagra, F.
    CANADIAN JOURNAL OF PHYSICS, 2023, 101 (09) : 496 - 503
  • [33] First-Principles Modeling of Bismuth Doping in the MAPbI3 Perovskite
    Mosconi, Edoardo
    Merabet, Boualem
    Meggiolaro, Daniele
    Zaoui, Ali
    De Angelis, Filippo
    JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 122 (25): : 14107 - 14112
  • [34] Electronic and optical properties of CuGaS2: First-principles calculations
    Xu, Bin
    Li, Xingfu
    Qin, Zhen
    Long, Congguo
    Yang, Dapeng
    Sun, Jinfeng
    Yi, Lin
    PHYSICA B-CONDENSED MATTER, 2011, 406 (04) : 946 - 951
  • [35] First-principles calculations of the electronic structure and Mossbauer parameters of Sb-doped SnO2
    Yahla, H.
    Boukra, A.
    Belhakem, M.
    Lippens, P. E.
    SOLID STATE COMMUNICATIONS, 2009, 149 (47-48) : 2202 - 2206
  • [36] First-principles study of the interaction of oxygen with the SnO2(110) surface
    Oviedo, J
    Gillan, MJ
    SURFACE SCIENCE, 2001, 490 (03) : 221 - 236
  • [37] First principles calculations of magnetic properties of Rh-doped SnO2(110) surfaces
    Bouamra, F.
    Boumeddiene, A.
    Rerat, M.
    Belkhir, H.
    APPLIED SURFACE SCIENCE, 2013, 269 : 41 - 44
  • [38] Effects of dopants on the adhesion and electronic structure of a SnO2/Cu interface: a first-principles study
    Li, Wei-Jian
    Shao, Wen-Zhu
    Chen, Qing
    Zhang, Lu
    Han, Yu
    Chen, Bao-An
    Wang, Qiang
    Zhen, Liang
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (23) : 15618 - 15625
  • [39] Effect of Biaxial Strain on SnO2 Bandgap: First-Principles Calculations
    Kerrami, Zineb
    Sibari, Anass
    Lakhal, Marwan
    Benyoussef, Abdelilah
    Benaissa, Mohammed
    Mounkachi, Omar
    Hamedoun, Mohammed
    Benyoussef, Abdelilah
    Benyoussef, Abdelilah
    PROCEEDINGS OF 2016 INTERNATIONAL RENEWABLE & SUSTAINABLE ENERGY CONFERENCE (IRSEC' 16), 2016, : 853 - 856
  • [40] Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations
    Varley, J. B.
    Janotti, A.
    Singh, A. K.
    Van de Walle, C. G.
    PHYSICAL REVIEW B, 2009, 79 (24)
12345