TY - GEN
T1 - Optical spectra of bi2se3
T2 - 4th International Conference on Functional Materials Science, ICFMS 2018
AU - Asturo, Desy Nicola
AU - Syahroni, Ahmad
AU - Majidi, Muhammad Aziz
N1 - Publisher Copyright:
© 2019 Trans Tech Publications Ltd, Switzerland.
PY - 2019/1/1
Y1 - 2019/1/1
N2 - Bi2Se3 as a well-known topological insulator has become the focus of research especially on its transport properties. It is a narrow band gap semiconductor with conducting states on its surface. However, studies on its optical spectra, including excitonic effects, are very limited for this material. One of the reasons may be that such calculations are rather computationally demanding. In this work, we use density functional theory (DFT) as implemented in Quantum Espresso package to calculate the ground state properties of this material. We also calculate its optical spectra using Yambo code. As we are interested in exploring the excitonic effects, we incorporate electron-hole interactions by solving the Bethe-Salpeter equation. To obtain accurate results with inexpensive calculations we implement a double-grid method in dealing with k-point integration. Assuming that electron-electron interaction is effectively screened in this system, we do not treat the electron-electron interaction beyond the exchange-correlation functional within the DFT.
AB - Bi2Se3 as a well-known topological insulator has become the focus of research especially on its transport properties. It is a narrow band gap semiconductor with conducting states on its surface. However, studies on its optical spectra, including excitonic effects, are very limited for this material. One of the reasons may be that such calculations are rather computationally demanding. In this work, we use density functional theory (DFT) as implemented in Quantum Espresso package to calculate the ground state properties of this material. We also calculate its optical spectra using Yambo code. As we are interested in exploring the excitonic effects, we incorporate electron-hole interactions by solving the Bethe-Salpeter equation. To obtain accurate results with inexpensive calculations we implement a double-grid method in dealing with k-point integration. Assuming that electron-electron interaction is effectively screened in this system, we do not treat the electron-electron interaction beyond the exchange-correlation functional within the DFT.
KW - Bethe-Salpeter
KW - BiSe
KW - DFT
KW - Double-grid
KW - Electron-hole interaction
UR - http://www.scopus.com/inward/record.url?scp=85071902616&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/MSF.966.489
DO - 10.4028/www.scientific.net/MSF.966.489
M3 - Conference contribution
AN - SCOPUS:85071902616
SN - 9783035714968
T3 - Materials Science Forum
SP - 489
EP - 493
BT - Functional Properties of Modern Materials II
A2 - Kurniawan, Budhy
A2 - Nugroho, Agustinus Agung
A2 - Darminto, null
A2 - Watanabe, Isao
A2 - Risdiana, null
PB - Trans Tech Publications Ltd
Y2 - 13 November 2018 through 15 November 2018
ER -