Abstract
Bi2Se3 is an established thermoelectric material and has been gaining recent popularity as a topological insulator. This study explores the topological property of Bi2Se3 by performing first principles calculation on Bi2Se3 bulk system and employing the technique of fat band analysis from the projected density of states to visualize the band inversion. Electronic band structures of Bi2Se3 are compared for two cases: before and after including spin–orbit coupling (SOC) and a slight increase in bandgap is observed. Density of states and projected density of states are calculated and compared for both the cases. Band parity analysis suggested by Fu and Kane is employed to establish the strong topological invariant number of Bi2Se3.Therefore this study is aimed at understanding the tell-tale signs of a topological insulator from first principles calculation.
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