Structural, electronic, optoelectronic and transport properties of LuZnCuAs2 compound: First principle calculations under DFT

Iqbal, M. Waqas and Manzoor, Mumtaz and Ateeq, Hira and Azam, Sikander and Murtaza, Ghulam and Aftab, Sikandar and Kamran, M.A. and Majid, Abdul (2020) Structural, electronic, optoelectronic and transport properties of LuZnCuAs2 compound: First principle calculations under DFT. Physica B: Condensed Matter, 596. p. 412351. ISSN 09214526

Text (Research Article) 59.pdf - Published Version Download (3MB)

Abstract

We have reported on theoretical insights of LuZnCuAs2 compound from Zintl family using computational code
WIEN2k where we optimized unit cell volume at ground state and investigated its structural, electronic, optoelectronic
and thermal properties on three different potentials including local density approximation (LDA),
generalized gradient approximation (GGA) and generalized gradient approximation plus Tran-Blaha modified
Becke-Johnson (GGA þ mBJ). The former two suggested a semi-metallic behavior whereas GGA þ mBJ showed
semiconductor regime with band gap of 0.4 eV. We observed major contribution of 5d-shell of Lutetium (Lu) in
density of states (DOS) relative to 3d-shells of Zinc (Zn) and Copper (Cu). We have reported on reflectivity,
refractive index, energy loss and absorption of LuZnCuAs2. We also studied thermal behavior of LuZnCuAs2 using
BoltzTrap as implemented in WIEN2k code where we calculated its electrical conductivity, Seebeck coefficient,
thermal conductivity and the dimensionless figure of merit (ZT).

Item Type:	Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Engineering and Applied Sciences (FEAS) > Department of Basic Sciences Lahore
Depositing User:	Dr. Waqas Iqbal
Date Deposited:	26 Dec 2020 09:45
Last Modified:	26 Dec 2020 09:45
URI:	http://research.riphah.edu.pk/id/eprint/1177

Actions (login required)

View Item