10.1007/s40089-020-00311-z

Electronic, optical and thermoelectric properties of the WS2–GaN interfaces: a DFT study

  • Nyusha Amani1,
  • Mohammadreza Hantehzadeh*1,
  • Hossein Akbari2,
  • Arash Boochani3,
  1. Department of Physics, Science and Research Branch, Islamic Azad University, Tehran, IR
  2. Department of Physics, Ardabil Branch, Islamic Azad University, Ardabil, IR
  3. Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, IR

Published in Issue 2020-09-30

How to Cite

Amani, N., Hantehzadeh, M., Akbari, H., & Boochani, A. (2020). Electronic, optical and thermoelectric properties of the WS2–GaN interfaces: a DFT study. International Nano Letters, 10(4 (December 2020). https://doi.org/10.1007/s40089-020-00311-z
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Abstract

Abstract Based on the density function theory, the electronic, optical, and thermoelectric behaviors of the WS 2 –GaN interfaces have been investigated at three d 1  = 2.8793 Å, d 2  = 4.0459 Å, and d 3  = 6.6419 Å distances. All compounds have the ground state point with high hardness. The WS 2 –GaN interfaces for d 1 and d 3 cases are the p-type semiconductors and the other one is n-type semiconductor, with 1.82 eV, 1.95 eV, and 1.51eVband gap, respectively, with high levels density around the Fermi level. Optical properties have been approximated by the RPA, TDDFT, and BSE approximations, which the last case has better agreement with the electronic nature of these compositions. The main optical response is occurred in the 5 eV optical energy for two x and z directions. The optical response with BSE approximation indicates the semiconductor behavior for all three interfaces in the infrared, visible and ultra-violate edge regions. The Seebeck coefficients for the d 1 and d 3 distances show that the holes are the charge carriers and for the other one electrons. In addition, the figures of merit at lower temperatures have been shown in WS 2 –GaN interfaces for d 1 and d 3 having good thermoelectric efficiencies with high amount of ZT.

Keywords

  • DFT,
  • WS2-GaN interfaces,
  • Electronic,
  • Optic,
  • Thermoelectric

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