Exploring Ground State Energies and Electronic Band Structures of Bi₂Se₃ and Bi₂Te₃ Topological Insulators: A First-Principles DFT Approach for Spintronic and Thermoelectric Applications

Authors

Keywords:

Topological insulators (TIs), Density Functional Theory (DFT), Ground State Energy, Band Structure, Density of States (DOS)

Abstract

Topological insulators (TIs) such as Bismuth selenide (Bi₂Se₃) and Bismuth Telluride (Bi₂Te₃) have attracted attention for their unique electronic properties, featuring insulating interiors and conducting surface states protected by time-reversal symmetry. This study uses Density Functional Theory (DFT) to investigate the ground state energies and electronic band structures of these TIs. The calculated ground state energies for Bi₂Se₃ and Bi₂Te₃ are -675,251.44 eV and -796,226.99 eV, aligning closely with experimental data. These results confirm the stability of the materials and their characteristic band gaps and robust surface states. Spin-orbit coupling (SOC) is essential in inducing band inversion at the Γ point, a key feature of TIs. Additionally, the high density of states near the Fermi level in Bi₂Te₃ suggests potential thermoelectric applications. These findings highlight the relevance of Bi₂Se₃ and Bi₂Te₃ in spintronics and quantum computing.

Author Biographies

Francis Aungwa

DEPARTMENT OF INDUSTRIAL PHYSICS, JOSEPH SARWUAN TARKA UNIVERSITY, MAKURDI

Emmanuel J. Adoyi

Department of Physics, Nigerian Defence Academy, Kaduna, Kaduna State, Nigeria.

Paul E. Akpowaide

Department of Physics

Dimensions

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Published

2026-06-25

How to Cite

Exploring Ground State Energies and Electronic Band Structures of Bi₂Se₃ and Bi₂Te₃ Topological Insulators: A First-Principles DFT Approach for Spintronic and Thermoelectric Applications. (2026). Nigerian Journal of Applied Physics, 2(2), 102-109. https://doi.org/10.62292/njap-v2i2-2026-45

Issue

Vol. 2 No. 2 (2026): Nigerian Journal of Applied Physics - Vol. 2 No. 2

Section

Articles
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Copyright (c) 2026 Francis Aungwa, Emmanuel J. Adoyi, Paul E. Akpowaide

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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

How to Cite

Exploring Ground State Energies and Electronic Band Structures of Bi₂Se₃ and Bi₂Te₃ Topological Insulators: A First-Principles DFT Approach for Spintronic and Thermoelectric Applications. (2026). Nigerian Journal of Applied Physics, 2(2), 102-109. https://doi.org/10.62292/njap-v2i2-2026-45