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Title: Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs{sub 2} (A = K, Rb)

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.
Authors:
;  [1] ;  [2]
  1. New Technologies—Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)
  2. School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA 30332-0400 (United States)
Publication Date:
OSTI Identifier:
22475970
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 70; 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; 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