Carrier effective masses and thermoelectric properties of novel Ag3AuSe2 and Ag3AuTe2 compounds

Author:

Faizan M.1,Ullah Hayat2,Khan S. H.1,Ramay Shahid M.3,Qaid Salem A. S.3,Mahmood Asif4,Ali Manzar2

Affiliation:

1. Department of Physics, University of Peshawar, Peshawar, KP, Pakistan

2. Department of Physics, Women University of Azad Jammu & Kashmir Bagh, Pakistan

3. Physics and Astronomy Department, College of Science, P. O. Box 2455, King Saud University, Riyadh 11451, Saudi Arabia

4. Chemical Engineering Department, College of Engineering, King Saud University, Riyadh

Abstract

The carrier effective masses as well as thermoelectric and electronic properties of ternary chalcogenides compounds of the form Ag3AuX2(X = Se, Te) have been studied using first-principles method based on density functional theory. For the treatment of exchange-correlation energy, we have used the generalized gradient approximation (GGA) by Perdew, Burke and Ernzerhof (PBE-GGA) and Wu–Cohen (WU-GGA) schemes. Both the compounds (Ag3AuSe2 and Ag3AuTe2) are direct bandgap semiconductors. The p-type nature of these compounds is confirmed by the effective mass calculations. In thermoelectric measurements, different parameters (electrical conductivity, carrier concentration, Seebeck coefficient, thermal conductivity and thermoelectric power) are calculated. It is found that all these parameters increase with the increase in temperature for both the compounds. The obtained results for these compounds such as the direct bandgap nature and their high value of the thermoelectric power make them valuable candidates for different device applications.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Reference15 articles.

1. Ab initio band structure calculations of the low-temperature phases of Ag2Se, Ag2Te and Ag3AuSe2

2. A. Prince, Ternary Alloys, Vol. 1, eds. G. Petzow and G. Effenberg (Verlag Chemie, Weinheim, Germany, 1988), p. 221.

3. Phase relations in the Au-Ag-Te systems and their mineralogical significance

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