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

Journal Article · Fri Jul 15 00:00:00 EDT 2016 · Materials Research Bulletin

DOI:https://doi.org/10.1016/J.MATERRESBULL.2016.03.001· OSTI ID:22581575

Hussain, Sajjad ^[1]; Haidar Khan, Shah; Khan, Afzal; Ali, Malak Azmat; Faizan, M. ^[1]; Mahmood, Asif ^[2]

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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)

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.

• OSTI ID: 22581575
• Journal Information: Materials Research Bulletin, Vol. 79; Other Information: Copyright (c) 2016 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
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