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Author Hussain, Sajjad ♦ Murtaza, G. ♦ Haidar Khan, Shah ♦ Khan, Afzal ♦ Ali, Malak Azmat ♦ Faizan, M. ♦ Mahmood, Asif ♦ Khenata, R.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword 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
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 thermoelectric properties clearly show that Cu{sub 2}CdSnX{sub 4} are potential candidates in the fields of solar cell and thermoelectric technology.
ISSN 00255408
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-07-15
Publisher Place United States
Journal Materials Research Bulletin
Volume Number 79


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