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Title: 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

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.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [2] ;  [4] ;  [5] ;  [6] ;  [7] ;  [8]
  1. Laboratory for Developing New Materials and their Characterization, University of Setif 1, Setif 19000 (Algeria)
  2. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)
  3. (Saudi Arabia)
  4. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000 (Algeria)
  5. Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Kangar, Perlis 01000 (Malaysia)
  6. Department of Physics, Faculty of Science, University of Setif 1, Setif 19000 (Algeria)
  7. New Technologies-Research Center, University of West Bohemia, Univerzitni 8, Pilson 306 14 (Czech Republic)
  8. (Malaysia)
Publication Date:
OSTI Identifier:
22475739
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 64; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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