Electronic and optical properties of the LiCdX (X = N, P, As and Sb) filled-tetrahedral compounds with the Tran–Blaha modified Becke–Johnson density functional

Journal Article · Wed Apr 15 00:00:00 EDT 2015 · Materials Research Bulletin

DOI:https://doi.org/10.1016/J.MATERRESBULL.2015.01.003· OSTI ID:22475739

Bin-Omran, S. ^[1]; Allali, D. ^[2]; Al-Otaibi, S. M. ^[1]; Khenata, R. ^[3]; Al-Douri, Y. ^[4]; Chegaar, M. ^[5]; Reshak, A. H. ^[6]

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1. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)
2. Laboratory for Developing New Materials and their Characterization, University of Setif 1, Setif 19000 (Algeria)
3. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000 (Algeria)
4. Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Kangar, Perlis 01000 (Malaysia)
5. Department of Physics, Faculty of Science, University of Setif 1, Setif 19000 (Algeria)
6. New Technologies-Research Center, University of West Bohemia, Univerzitni 8, Pilson 306 14 (Czech Republic)

Highlights: • Electronic and optical properties of the LiCdX compounds have been predicted. • Tran–Blaha-modified Becke–Johnson functional significantly improves the band gap. • We predict a direct band gap in all of the considered LiCdX compounds. • Origin of the peaks in the optical spectra is determined. - Abstract: The structural, electronic and optical properties of the LiCdN, LiCdP, LiCdAs and LiCdSb filled-tetrahedral compounds have been explored from first-principles. The calculated structural parameters are consistent with the available experimental results. Since DFT with the common LDA and GGA underestimates the band gap, we use a new developed functional able to accurately describe the electronic structure of semiconductors, namely the Tran–Blaha-modified Becke–Johnson potential. The four investigated compounds demonstrate semiconducting behavior with direct band gap ranging from about 0.32 to 1.65 eV. The charge-carrier effective masses are evaluated at the topmost valence band and at the bottommost conduction band. The evolution of the value and nature of the energy band gap under pressure effect is also investigated. The frequency-dependent complex dielectric function and some macroscopic optical constants are estimated. The microscopic origins of the structures in the optical spectra are determined in terms of the calculated energy band structures.

• OSTI ID: 22475739
• Journal Information: Materials Research Bulletin, Vol. 64; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANTIMONY COMPOUNDS
ARSENIC COMPOUNDS
CARBON COMPOUNDS
CHARGE CARRIERS
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
DIELECTRIC MATERIALS
EVOLUTION
FREQUENCY DEPENDENCE
LITHIUM COMPOUNDS
NITROGEN COMPOUNDS
OPTICAL PROPERTIES
PHOSPHORUS COMPOUNDS
SEMICONDUCTOR MATERIALS
SIMULATION
SPECTRA
VALENCE