Optical Spectra of Bi₂Se₃: The Effects of Electron-Hole Interactions

Abstract:

Bi₂Se₃ has recently become the focus of research development due to its unique transport properties. It is a narrow band gap semiconductor with conducting states on its surface. A reliable and accurate calculation of the optical spectra including excitonic effects is very limited for this material. One of the reasons is that such calculations are computationally demanding since they require a very dense k-point sampling of the Brillouin zone. In this work, we use density functional theory as implemented in Quantum Espresso package to calculate the ground state properties of this material. Optical spectra are calculated within many-body perturbation theory by solving the Bethe-Salpeter equation in Yambo code to account for electron-hole interaction. A double-grid method implemented in Yambo helps us to do accurate calculations of the optical spectra with inexpensive computational cost. Furthermore, we expect that in bulk semiconductor with a narrow gap, electron-electron interaction is weak due to environmental screening. For this reason, to reduce the computational efforts, in this work we neglect the electron-electron interaction.

• Periodical: Materials Science Forum (Volume 966)
• Pages: 489-493
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.966.489
• Online since: August 2019
• Authors: Desy Nicola Asturo, Ahmad Syahroni, Muhammad Aziz Majidi*
• Keywords: Bethe-Salpeter, Bi₂Se₃, Density Functional Theory, Double-Grid, Electron-Hole Interaction

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