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

Li, Dengfeng; Wang, Zhiguo; Gao, Fei

doi:10.1088/0957-4484/21/50/505709

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

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Abstract

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 a bulk InP can be described by several formulas proportional to the diameter of 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.

Authors:: Li, Dengfeng; Wang, Zhiguo; Gao, Fei

Publication Date:: Fri Dec 17 00:00:00 EST 2010

Research Org.:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1000791

Report Number(s):: PNNL-SA-76282
KC0201020; TRN: US201101%%485

DOE Contract Number:: AC05-76RL01830

Resource Type:: Journal Article

Journal Name:: Nanotechnology, 21(50):Art. No. 505709

Additional Journal Information:: Journal Volume: 21; Journal Issue: 50

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; QUANTUM WIRES; ELECTRONIC STRUCTURE; ZINC SULFIDES; INDIUM PHOSPHIDES; TWINNING; ENERGY GAP; Nanowires; Electronic properties; InP; Ab initio method

Citation Formats


                    Li, Dengfeng, Wang, Zhiguo, and Gao, Fei. First-principles study of the electronic properties of wurtzite, zinc-blende, and twinned InP nanowires.  United States: N. p., 2010. 
        Web.  doi:10.1088/0957-4484/21/50/505709.

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                    Li, Dengfeng, Wang, Zhiguo, & Gao, Fei. First-principles study of the electronic properties of wurtzite, zinc-blende, and twinned InP nanowires.  United States.  https://doi.org/10.1088/0957-4484/21/50/505709

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                    Li, Dengfeng, Wang, Zhiguo, and Gao, Fei. 2010.  
        "First-principles study of the electronic properties of wurtzite, zinc-blende, and twinned InP nanowires".  United States.  https://doi.org/10.1088/0957-4484/21/50/505709.

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@article{osti_1000791,

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

  author       = {Li, Dengfeng and Wang, Zhiguo and Gao, Fei},

  abstractNote = {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 a bulk InP can be described by several formulas proportional to the diameter of 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.},

  doi          = {10.1088/0957-4484/21/50/505709},

  url          = {https://www.osti.gov/biblio/1000791},
  journal      = {Nanotechnology, 21(50):Art. No. 505709},
number       = 50,

  volume       = 21,

  place        = {United States},

  year         = {Fri Dec 17 00:00:00 EST 2010},

  month        = {Fri Dec 17 00:00:00 EST 2010}

}

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