A First Principles Study of Structural, Electronic and Optical properties of Aluminium Antimonide with spin orbit coupling (SOC)

  1. Joseph L. Pachuau 1,
  2. F. Lalhmangaihkima 2
  3. Lalhmachhuana Chhangte3
  4. D. P. Rai4
  5. A. Shankar5
  6. Sandeep 6
  7. R. K. Thapa3

1 Department of Physics Pachhunga University college, Aizawl, India 796001
2 Department of Physics, North Bengal University, Darjeeling.
3Department of Physics Mizoram University, Aizawl, India 796009

  1. Corresponding author email

Associate Editor: T. Kaur
Science and Engineering Applications 2016, 1, 89–91. doi:10.26705/SAEA.2016.1.22.89-91
Received 28 Nov 2016, Accepted 30 Dec 2016, Published 3 Jan 2017


A density functional theory (DFT) employing generalized gradient approximation (GGA) have been used to study the electronic and optical properties of AlSb. The transition along Ξ“ point predict this material to be a direct band-gap semiconductor. The presence of band gap 1.0-2.0 eV shows great interest due to their band gap matching with the optimized incident photon energy (UV-range). Also the presence of hybrid bands at the maxima of the valence region, that is the combination of the sharp and the flat bands enhances the electron transports. Thus AlSb can be a better prospectus for solar cell devices.

Keywords: Semiconductor, band gap, GGA, GGA-SO, FPLAPW .

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