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Title: First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides

Abstract

Highlights: • Copper based quaternary chalcogenides are important for optoelectronic devices. • The WC-GGA shows that the materials are metallic in nature. • The EV-GGA predicts better band gaps compared to WC-GGA. • Absorption peaks are high in the visible and ultraviolet energy regions. • All the semiconductors have figure of merit above 0.70. - Abstract: In this work, structural, electronic, optical and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) have been studied through the full potential linearized augmented plane wave method. Calculated ground state lattice parameters are in good agreement with the experimental results. Lattice constant and bulk moduli vary inversely by replacing the anion X from S to Te in Cu{sub 2}CdSnX{sub 4}. The WC-GGA shows that the materials are metallic in nature. The EV-GGA predicts better band gaps compared to WC-GGA. The calculated bandgap values are 1.8, 1.06 and 0.8042 for Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4} respectively. Cd-d, Sn-s and X-p states contribute significantly in the density of states of the compounds. Absorption peaks and optical conductivity is high in the visible and ultraviolet energy regions. All the semiconductors have figure of merit above 0.70. The optical and thermoelectricmore » properties clearly show that Cu{sub 2}CdSnX{sub 4} are potential candidates in the fields of solar cell and thermoelectric technology.« less

Authors:
 [1]; ; ; ;  [1];  [2]
  1. Department of Physics, University of Peshawar, Peshawar (Pakistan)
  2. College of Engineering, Chemical Engineering Department, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)
Publication Date:
OSTI Identifier:
22581575
Resource Type:
Journal Article
Journal Name:
Materials Research Bulletin
Additional Journal Information:
Journal Volume: 79; Other Information: Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0025-5408
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CADMIUM COMPOUNDS; COMPARATIVE EVALUATIONS; COPPER COMPOUNDS; ELECTRONIC STRUCTURE; ENERGY GAP; GROUND STATES; LATTICE PARAMETERS; OPTOELECTRONIC DEVICES; P STATES; SEMICONDUCTOR MATERIALS; SOLAR CELLS; THERMOELECTRIC PROPERTIES; TIN SELENIDES; TIN SULFIDES; TIN TELLURIDES; TUNGSTEN CARBIDES; ULTRAVIOLET RADIATION; WAVE PROPAGATION

Citation Formats

Hussain, Sajjad, Murtaza, G., E-mail: murtaza@icp.edu.pk, Haidar Khan, Shah, Khan, Afzal, Ali, Malak Azmat, Faizan, M., Mahmood, Asif, and Khenata, R., E-mail: khenata_rabah@yahoo.fr. First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides. United States: N. p., 2016. Web. doi:10.1016/J.MATERRESBULL.2016.03.001.
Hussain, Sajjad, Murtaza, G., E-mail: murtaza@icp.edu.pk, Haidar Khan, Shah, Khan, Afzal, Ali, Malak Azmat, Faizan, M., Mahmood, Asif, & Khenata, R., E-mail: khenata_rabah@yahoo.fr. First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides. United States. https://doi.org/10.1016/J.MATERRESBULL.2016.03.001
Hussain, Sajjad, Murtaza, G., E-mail: murtaza@icp.edu.pk, Haidar Khan, Shah, Khan, Afzal, Ali, Malak Azmat, Faizan, M., Mahmood, Asif, and Khenata, R., E-mail: khenata_rabah@yahoo.fr. 2016. "First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides". United States. https://doi.org/10.1016/J.MATERRESBULL.2016.03.001.
@article{osti_22581575,
title = {First principles study of structural, optoelectronic and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) chalcogenides},
author = {Hussain, Sajjad and Murtaza, G., E-mail: murtaza@icp.edu.pk and Haidar Khan, Shah and Khan, Afzal and Ali, Malak Azmat and Faizan, M. and Mahmood, Asif and Khenata, R., E-mail: khenata_rabah@yahoo.fr},
abstractNote = {Highlights: • Copper based quaternary chalcogenides are important for optoelectronic devices. • The WC-GGA shows that the materials are metallic in nature. • The EV-GGA predicts better band gaps compared to WC-GGA. • Absorption peaks are high in the visible and ultraviolet energy regions. • All the semiconductors have figure of merit above 0.70. - Abstract: In this work, structural, electronic, optical and thermoelectric properties of Cu{sub 2}CdSnX{sub 4} (X = S, Se, Te) have been studied through the full potential linearized augmented plane wave method. Calculated ground state lattice parameters are in good agreement with the experimental results. Lattice constant and bulk moduli vary inversely by replacing the anion X from S to Te in Cu{sub 2}CdSnX{sub 4}. The WC-GGA shows that the materials are metallic in nature. The EV-GGA predicts better band gaps compared to WC-GGA. The calculated bandgap values are 1.8, 1.06 and 0.8042 for Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4}, Cu{sub 2}CdSnX{sub 4} respectively. Cd-d, Sn-s and X-p states contribute significantly in the density of states of the compounds. Absorption peaks and optical conductivity is high in the visible and ultraviolet energy regions. All the semiconductors have figure of merit above 0.70. The optical and thermoelectric properties clearly show that Cu{sub 2}CdSnX{sub 4} are potential candidates in the fields of solar cell and thermoelectric technology.},
doi = {10.1016/J.MATERRESBULL.2016.03.001},
url = {https://www.osti.gov/biblio/22581575}, journal = {Materials Research Bulletin},
issn = {0025-5408},
number = ,
volume = 79,
place = {United States},
year = {Fri Jul 15 00:00:00 EDT 2016},
month = {Fri Jul 15 00:00:00 EDT 2016}
}