Journal of New Technology and Materials
Volume 11, Numéro 2, Pages 58-65
2021-12-20

Study Of The Elastic, Opto-electronic And Thermoelectric Properties Of Ternary Chalcogenides X2sb2se5 (x=ge, Sn)



Authors : Bennouar Karima . Hadjri Mebarki Soria . Amrani Bouhalouane .

Abstract

There search on phase change materials in the last decades has extensively been outlined. Fascinating and promising as these materials and their applications are a profound understanding of the material physics is desire. The chalcogenide material Ge2Sb2Te5 is the prototype phase-change material. The effect of replacing Ge by Sn et Te by Se was studied for a systematic understanding and prediction of new potential candidates for PCRAM applications. The structural, elastic,opto-electronic and thermoelectric properties of Ge2Sb2Se5 and Sn2Sb2Se5 ternary alloys have been investigated using the full-potential (linearized) augmented plane wave method. To make the results comparably the opto-electronic calculations, were performed using two methods, namely generalized gradient approximation developed by Perdew-Burke-Emzerhof (PBE-GGA), and recently developed modified Becke–Johnson (mBJ) potential. This is found to be a semiconductor with energy band gap equal to 0.64 eV and 0.57 eV for Ge2Sb2Se5 and Sn2Sb2Se5 respectively . All the elastic constants obey the Born−Huang criteria, suggesting that they are mechanically stable This material is being reported as thermoelectric material. The Seebeck coefficient increases with temperature and attains the maximum value 650 μV/K and 580 μV/K at T=300 K for Ge2Sb2Se5 and Sn2Sb2Se5 respectively. The material has achieved the maximum value of ZT is 0.92 for Ge2Sb2Se5 and 0.97 for Sn2Sb2Se5 at 300 K.

Keywords

Phase change memory ; FP-LAPW ; DFT ; GGA ; mBJ ; band gap ; optical properties ; thermoelectric properties

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