Density functional theory study of electronic properties of Bi2Se3 and Bi2Te3


  • Abdullahi Lawal Universiti Teknologi Malaysia
  • Amiruddin Shaari Universiti Teknologi Malaysia



Topological insulator, Quantum-Espresso, DFT


Topological insulators are layered materials via van der Waals interactions with hexagonal unit cell similar to that of graphene. The exciting features of Bi2Se3 and Bi2Te3 topological insulators their zero band gap surface states exhibiting linear dispersion at the Fermi energy. We present here first principles study pertaining to electronics properties of Bi2Se3 and Bi2Te3 compound with and without spin-orbit interaction using density functional theory (DFT). Total density of state (DOS), partial density of state (PDOS) and band structure where determined by Quantum-Espresso simulation package which uses plane wave basis and pseudopotential for the core electrons, while treating exchange-correlation potential with generalized gradient approximation (GGA). From our computations, the obtained results were found to be consistent with the available experimental results. 

Author Biographies

Abdullahi Lawal, Universiti Teknologi Malaysia

Department of Physics, Faculty of Science, Universiti Teknologi Malaysia

Amiruddin Shaari, Universiti Teknologi Malaysia

Department of Physics, Faculty of Science, Universiti Teknologi Malaysia


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