|About this Abstract
|Materials Science & Technology 2020
|Thermodynamic Properties, Structure and Phase Stabilities of Special Alloys
|Depiction of Electro-optical Characteristics in CdSexTe1-x by Curbing Content And Short-Range Pattern
|Bishal Babu Dumre, Nathan J. Szymanski, Vijaya Adhikari, Indiras Khatri, Daniel Gall, Sanjay V. Khare
|On-Site Speaker (Planned)
|Bishal Babu Dumre
We investigated CdSexTe1-x alloys in the zincblende and wurtzite structures deploying first principles methods. We developed phase diagram exploiting the cluster expansion prescription, where zincblende-to-wurtzite phase borderline is determined for Se congregation of x = 0.5-0.6, correspondingly, consolute temperature was obtained to be 325 K. Electro-optical characters for disordered CdSexTe1-x, whose crystallographic positions are represented utilizing special quasirandom structures, are calculated with the hybrid HSE06 functional. Downward bowing in the band gap and effective hole mass of the zincblende structure is culminated for its promising advantages in photovoltaics via improved net photocurrent. Zincblende CdSexTe1-x manifests potential benefits owing to considerable optical absorption throughout all Se concentrations. Finally, we report the existence of short-range order in CdSexTe1-x exhibited by clustering amidst similar atoms as a means to reduce strain. The intensity of clustering, which may be modulated by temperature, also influences the measure of the band gap.