Theoretical study on the structural and electronic properties of the reduced SnO2(110)Surface

被引：0
|
作者：
Zhang Yong-Fan [1 ]
Lin Wei
Wang Qi-Wei
Li Yi
Li Jun-Qian
机构：
[1] Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
[2] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2007年 / 26卷 / 05期
关键词：
SnO2(110) surface; band structure; defect state;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The reduced SnO(2()110) surface has been investigated by using first-principles method with a slab model. By examining the vacancy formation energy of three kinds of reduced SnO2(110) surfaces, the most energetically favorable defect surface is confirmed to be the surface with the coexistence of bridging and in-plane oxygen 'vacancies, which is different with the traditional odel by only removing bridging oxygen. The results of band structure calculations indicate that the electronic structure of this defect surface is similar to the SnO surface.
引用
收藏
页码：606 / 612
页数：7
相关论文
共 50 条
  • [31] Electronic structure of SnO2(110)-4 x 1 and sputtered SnO2(110) revealed by resonant photoemission
    Sinner-Hettenbach, M
    Göthelid, M
    Weiss, T
    Barsan, N
    Weimar, U
    von Schenck, H
    Giovanelli, L
    Le Lay, G
    SURFACE SCIENCE, 2002, 499 (01) : 85 - 93
  • [32] Ab initio study of electronic and structural properties of SnO2 nanoparticles under pressure
    Ponce Altamirano, Claudio Ariel
    de los Angeles Caravaca, Maria
    Antonio Casali, Ricardo
    MATERIA-RIO DE JANEIRO, 2018, 23 (02):
  • [33] Theoretical calculations of hydrogen adsorption by SnO2 (110) surface: Effect of doping and calcination
    Inerbaev, Talgat M.
    Kawazoe, Yoshiyuki
    Seal, Sudipta
    JOURNAL OF APPLIED PHYSICS, 2010, 107 (10)
  • [34] RHEED and XPS study of cerium interaction with SnO2 (110) surface
    Beran, J.
    Hishita, S.
    Masek, K.
    Matolin, V.
    Haneda, H.
    CERAMICS INTERNATIONAL, 2014, 40 (01) : 323 - 329
  • [35] Some comments on the electronic properties of the space charge layer of the clean and oxygen exposed SnO2(110) surface
    Silesian Technical Univ, Gliwice, Poland
    Electron Technol (Warsaw), 2 (202-204):
  • [36] ELECTRONIC-PROPERTIES AND ORIGIN OF GAP STATES ON THE CLEAN SNO2(110) SURFACE-EXPOSED TO OXYGEN
    SZUBER, J
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1994, 185 (01): : K9 - K13
  • [37] Electronic structure and bonding of small Pd clusters on stoichiometric and reduced SnO2(110) surfaces
    Robina, A.
    German, E.
    Pronsato, M. E.
    Juan, A.
    Matolinova, I.
    Matolin, V.
    VACUUM, 2014, 106 : 86 - 93
  • [38] OXYGEN-VACANCY-DERIVED DEFECT ELECTRONIC STATES ON THE SNO2(110) SURFACE
    COX, DF
    FRYBERGER, TB
    SEMANCIK, S
    JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1988, 6 (03): : 828 - 829
  • [39] Structural, electronic, and optical properties of N-doped SnO2
    Sun, Xueqin
    Long, Run
    Cheng, Xiufeng
    Zhao, Xian
    Dai, Ying
    Huang, Baibiao
    JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (26): : 9861 - 9864
  • [40] Structural, electronic, and magnetic properties of Co doped SnO2 nanoparticles
    Sharma, Aditya
    Singh, Abhinav Pratap
    Thakur, P.
    Brookes, N. B.
    Kumar, Shalendra
    Lee, Chan Gyu
    Choudhary, R. J.
    Verma, K. D.
    Kumar, Ravi
    JOURNAL OF APPLIED PHYSICS, 2010, 107 (09)
12345