Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs{sub 2} (A = K, Rb)
- New Technologies—Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)
- School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA 30332-0400 (United States)
Highlights: • Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) are chalcopyrite and semiconductors. • Their direct band gap is suitable for PV, optolectronic and thermoelectric applications. • Combination of DFT and Boltzmann transport theory is employed. • The present arsenides are found to be covalent materials. - Abstract: Chalcopyrite semiconductors have attracted much attention due to their potential implications in photovoltaic and thermoelectric applications. First principle calculations were performed to investigate the electronic, optical and thermoelectric properties of the Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) using the full potential linear augmented plane wave method and the Engle–Vosko GGA (EV–GGA) approximation. The present compounds are found semiconductors with direct band gap and covalent bonding character. The optical transitions are investigated via the dielectric function (real and imaginary parts) along with other related optical constants including refractive index, reflectivity and energy-loss spectrum. Combining results from DFT and Boltzmann transport theory, we reported the thermoelectric properties such as the Seebeck’s coefficient, electrical and thermal conductivity, figure of merit and power factor as function of temperatures. The present chalcopyrite Zintl quaternary arsenides deserve to be explored for their potential applications as thermoelectric materials and for photovoltaic devices.
- OSTI ID:
- 22475970
- Journal Information:
- Materials Research Bulletin, Vol. 70; 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
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Related Subjects
ARSENIDES
CADMIUM COMPOUNDS
CHALCOPYRITE
DENSITY FUNCTIONAL METHOD
DIELECTRIC MATERIALS
DIELECTRIC PROPERTIES
ENERGY-LOSS SPECTROSCOPY
GERMANIUM COMPOUNDS
PHOTOVOLTAIC EFFECT
POTASSIUM COMPOUNDS
REFLECTIVITY
REFRACTIVE INDEX
RUBIDIUM COMPOUNDS
SEMICONDUCTOR MATERIALS
TEMPERATURE DEPENDENCE
THERMAL CONDUCTIVITY
THERMOELECTRIC MATERIALS
THERMOELECTRIC PROPERTIES
TRANSPORT THEORY