Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.]

Mohyedin, Muhammad Zamir and Radzwan, Afiq and Mohamad Taib, Mohammad Fariz and Zakaria, Rosnah and Jaafar, Nor Kartini and Mustaffa, Masnawi and Ahmad Aini, Nazli (2019) Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.]. Scientific Research Journal, 16 (2). pp. 77-88. ISSN 1675-7009

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Abstract

Bi₂Se₃ is one of the promising materials in thermoelectric devices and is environmentally friendly due to its efficiency to perform in room temperature. Structural and electronic properties of Bi2Se3 were investigated based on the first-principles calculation of density functional theory (DFT) using CASTEP computer code. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalised gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. A comparative study is carried out between the electronic properties of LDA and GGA-PBE. Lattice parameter and band gap are consistent with the other reports. Calculation from LDA is more accurate and has a better agreement than GGA-PBE in describing the lattice parameter of Bi2Se3. Band gap and density of states of LDA show higher electrical conductivity than GGA-PBE. Both LDA and GGA-PBE have same degree of thermal conductivity due to the occurrence of indirect band gap at same range of wave vector.

Metadata

Item Type: Article
Creators:
Creators
Email
Mohyedin, Muhammad Zamir
UNSPECIFIED
Radzwan, Afiq
UNSPECIFIED
Mohamad Taib, Mohammad Fariz
UNSPECIFIED
Zakaria, Rosnah
UNSPECIFIED
Jaafar, Nor Kartini
UNSPECIFIED
Mustaffa, Masnawi
UNSPECIFIED
Ahmad Aini, Nazli
nazli2005@uitm.edu.my
Subjects: T Technology > TK Electrical engineering. Electronics. Nuclear engineering > Devices for production of electricity by direct energy conversion
Divisions: Universiti Teknologi MARA, Shah Alam > Research Management Centre (RMC)
Journal or Publication Title: Scientific Research Journal
UiTM Journal Collections: UiTM Journal > Scientific Research Journal (SRJ)
ISSN: 1675-7009
Volume: 16
Number: 2
Page Range: pp. 77-88
Official URL: https://srj.uitm.edu.my/
Item ID: 28257
Uncontrolled Keywords: Bismuth selenide, Density functional theory, Electronic
URI: https://ir.uitm.edu.my/id/eprint/28257

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28257

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