中国物理B ›› 2016, Vol. 25 ›› Issue (12): 123101-123101.doi: 10.1088/1674-1056/25/12/123101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations

Hong-Xia Liu(柳红霞), Fu-Ling Tang(汤富领), Hong-Tao Xue(薛红涛), Yu Zhang(张宇), Yu-Wen Cheng(程育汶), Yu-Dong Feng(冯煜东)   

  1. 1. State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;
    2. Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China
  • 收稿日期:2016-04-25 修回日期:2016-08-27 出版日期:2016-12-05 发布日期:2016-12-05
  • 通讯作者: Fu-Ling Tang E-mail:tfl03@mails.tsinghua.edu.cn
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 11164014 and 11364025) and the Gansu Science and Technology Pillar Program, China (Grant No. 1204GKCA057).

Lattice structures and electronic properties of WZ-CuInS2/WZ-CdS interface from first-principles calculations

Hong-Xia Liu(柳红霞)1, Fu-Ling Tang(汤富领)1, Hong-Tao Xue(薛红涛)1, Yu Zhang(张宇)1, Yu-Wen Cheng(程育汶)1, Yu-Dong Feng(冯煜东)2   

  1. 1. State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, China;
    2. Science and Technology on Surface Engineering Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China
  • Received:2016-04-25 Revised:2016-08-27 Online:2016-12-05 Published:2016-12-05
  • Contact: Fu-Ling Tang E-mail:tfl03@mails.tsinghua.edu.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 11164014 and 11364025) and the Gansu Science and Technology Pillar Program, China (Grant No. 1204GKCA057).

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摘要：

Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS (100)/WZ-CdS (100) interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are -0.481 J/m2 (bi-layer terminated interface) and -0.677 J/m2 (monolayer terminated interface). Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.

关键词: first-principles calculation, WZ-CIS/WZ-CdS interface, density of states, interface bonding energy, interface states

Abstract:

Using the first-principles plane-wave calculations within density functional theory, the perfect bi-layer and monolayer terminated WZ-CIS (100)/WZ-CdS (100) interfaces are investigated. After relaxation the atomic positions and the bond lengths change slightly on the two interfaces. The WZ-CIS/WZ-CdS interfaces can exist stably, when the interface bonding energies are -0.481 J/m2 (bi-layer terminated interface) and -0.677 J/m2 (monolayer terminated interface). Via analysis of the density of states, difference charge density and Bader charges, no interface state is found near the Fermi level. The stronger adhesion of the monolayer terminated interface is attributed to more electron transformations and orbital hybridizations, promoting stable interfacial bonds between atoms than those on a bi-layer terminated interface.

Key words: first-principles calculation, WZ-CIS/WZ-CdS interface, density of states, interface bonding energy, interface states

中图分类号:  (Ab initio calculations)

  • 31.15.A-
75.70.-i (Magnetic properties of thin films, surfaces, and interfaces) 71.22.+i (Electronic structure of liquid metals and semiconductors and their Alloys) 71.15.Nc (Total energy and cohesive energy calculations)