Ab-initio calculations of electronic, transport, and structural properties of boron phosphide

被引:25
|
作者
Ejembi, J. I.
Nwigboji, I. H.
Franklin, L.
Malozovsky, Y.
Zhao, G. L.
Bagayoko, D. [1 ]
机构
[1] Southern Univ, Dept Phys, Baton Rouge, LA 70813 USA
基金
美国国家科学基金会;
关键词
ORTHOGONALIZED-PLANE-WAVE; III-V; BAND-STRUCTURE; OPTICAL-PROPERTIES; GROUND-STATE; DIAMOND-LIKE; CUBIC BN; BP; SEMICONDUCTORS; ENERGY;
D O I
10.1063/1.4894692
中图分类号
O59 [应用物理学];
学科分类号
摘要
We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a = 4.5383 angstrom, is in excellent agreement with the experimental value of 2.02 +/- 0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152-155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 angstrom and 2.01 eV, respectively. (C) 2014 AIP Publishing LLC.
引用
收藏
页数:6
相关论文
共 50 条
  • [1] Ab-initio calculations of electronic, transport, and structural properties of boron phosphide
    [J]. Bagayoko, D. (diola_bagayoko@subr.edu), 1600, American Institute of Physics Inc. (116):
  • [2] Ab-Initio Calculations of Structural, Electronic, and Dielectric Properties of ZnO
    Berrezoug, H. I.
    Merad, A. E.
    Zerga, A.
    Hassoun, Z. Sari
    [J]. 2014 NORTH AFRICAN WORKSHOP ON DIELECTRIC MATERIALS FOR PHOTOVOLTAIC SYSTEMS (NAWDMPV), 2014,
  • [3] Ab-initio Modeling of Electronic Transport Properties: a Structural Informer
    Cenedese, Simone
    Bertini, Luca
    Gatti, Carlo
    [J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2005, 61 : C350 - C350
  • [4] Ab-initio calculations on the structural and electronic transport properties of five-atom GaN clusters
    Liang, Xiao-Chong
    Long, Xiao-Jiang
    Zhang, Lin
    Zhu, Jun
    [J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2019, 33 (29):
  • [5] AB-INITIO CALCULATIONS OF ELECTRONIC PROPERTIES OF InP AND GaP
    Malozovsky, Y.
    Franklin, L.
    Ekuma, E. C.
    Zhao, G. L.
    Bagayoko, D.
    [J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2013, 27 (15):
  • [6] Ab-initio Calculations of the Structural, Electronic and Optical Properties of (CdSe)2 Clusters
    Alselawe, A. I. A.
    Jumali, M. H. H.
    Gopir, G.
    Anas, M. M.
    [J]. SAINS MALAYSIANA, 2020, 49 (06): : 1451 - 1460
  • [7] Ab-initio calculations for the electronic spectra of cubic and hexagonal boron nitride
    Satta, G
    Cappellini, G
    Olevano, V
    Reining, L
    [J]. PROGRESS IN COMPOUND SEMICONDUCTOR MATERIALS IV-ELECTRONIC AND OPTOELECTRONIC APPLICATIONS, 2005, 829 : 435 - 441
  • [8] Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes
    Srivastava, Anurag
    Jain, Sumit Kumar
    Khare, Purnima Swarup
    [J]. JOURNAL OF MOLECULAR MODELING, 2014, 20 (03)
  • [9] Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes
    Anurag Srivastava
    Sumit Kumar Jain
    Purnima Swarup Khare
    [J]. Journal of Molecular Modeling, 2014, 20
  • [10] SOME AB-INITIO CALCULATIONS ON BORON NITRIDE
    MOFFAT, JB
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 1973, 16 (02) : 307 - 309