First-principles study of the electronic properties of wurtzite, zinc-blende, and twinned InP nanowires

被引:21
作者
Li, Dengfeng [2 ,3 ]
Wang, Zhiguo [3 ]
Gao, Fei [1 ]
机构
[1] Pacific NW Natl Lab, Richland, WA 99352 USA
[2] Chongqing Univ Posts & Telecommun, Dept Math & Phys, Chongqing 400065, Peoples R China
[3] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China
基金
中国国家自然科学基金;
关键词
INDIUM-PHOSPHIDE NANOWIRES; TOTAL-ENERGY CALCULATIONS; LIQUID-SOLID GROWTH; VAPOR-PHASE EPITAXY; III-V NANOWIRES; DEPENDENT PHOTOLUMINESCENCE; OPTICAL-PROPERTIES; SUPERLATTICES; NANOSTRUCTURES; SEMICONDUCTORS;
D O I
10.1088/0957-4484/21/50/505709
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
The electronic properties of zinc-blende, wurtzite, and rotationally twinned InP nanowires were studied using first-principles calculations. The results show that all the simulated nanowires exhibit a semiconducting character, and the band gap decreases with increasing the nanowire size. The band gap difference between the zinc-blende, wurtzite, and twinned InP nanowires and bulk InP can be described by Delta E-g(wire) = 0.88/D-1.23, Delta E-g(wire) = 0.79/D-1.22 and Delta E-g(twin) = 1.3/D-1.19, respectively, where D is the diameter of the nanowires. The valence band maximum (VBM) and conduction band minimum (CBM) originate mainly from the p-orbitals of the P atoms and s-orbitals of the In atoms at the core regions of the nanowires, respectively. The hexagonal (2H) stacking inside the cubic (3C) stacking has no effect on the electronic properties of thin InP nanowires.
引用
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页数:7
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