Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

  • Muhammad Zamir Mohyedin Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Afiq Radzwan 2Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai, Johor, Malaysia
  • Mohammad Fariz Mohamad Taib Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Rosnah Zakaria Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Nor Kartini Jaafar Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Masnawi Mustaffa Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Nazli Ahmad Aini Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia

Abstract

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

Published
2019-11-18
How to Cite
MOHYEDIN, Muhammad Zamir et al. Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study. Scientific Research Journal, [S.l.], v. 16, n. 2, p. 77-88, nov. 2019. ISSN 2289-649X. Available at: <https://myjms.mohe.gov.my/index.php/SRJ/article/view/6359>. Date accessed: 21 may 2024. doi: https://doi.org/10.24191/srj.v16i2.6359.