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- W2626173605 abstract "To comprehend merits and demerits of Sc0.25Al0.75N alloys in WZ and ZB phases for optoelectronics and solar cell technology, we performed a comparative study of the elastic, electronic and optical properties of these alloys using first-principles methodology with density functional theory. The elastic constants (Cij, B, G, E, ν and B/G), longitudinal and shear wave velocities (vs, vl) and Debye temperature θD of ZB and WZ-Sc0.25Al0.75N alloys have been calculated for the first time. The calculated results show that ZB and WZ-Sc0.25Al0.75N alloys have the direct band gap and the ZB-Sc0.25Al0.75N alloy exhibit comparatively narrower energy gap than WZ. The density of states of W-Al0.75 Sc0.25 N and ZB-Sc0.25Al0.75N were analyzed. The peaks of imaginary dielectric function and absorption curves are at higher energy point for ZB-Sc0.25Al0.75N. The highest absorption of ZB-Sc0.25Al0.75N is 3.65 × 105/cm at 14.26 eV, which is larger than wurtzite of 3.32 × 105/cm at 11.22 eV. The average reflectivity of WZ-Sc0.25Al0.75N is lower than that of ZB-Sc0.25Al0.75N. Moreover wide energy gap of WZ-Sc0.25Al0.75N results in smaller values of the static refractive indices compared to ZB-Sc0.25Al0.75N. The comparison of the electronic and optical characteristics of the ZB-Sc0.25Al0.75N with those of WZ-Sc0.25Al0.75N endorses that ZB-Sc0.25Al0.75N can be a material of choice for optoelectronics and solar cell applications besides the WZ-Sc0.25Al0.75N." @default.
- W2626173605 created "2017-06-23" @default.
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- W2626173605 date "2017-09-01" @default.
- W2626173605 modified "2023-09-27" @default.
- W2626173605 title "Optical, electronic and elastic properties of ScAlN alloys in WZ and ZB phases: Prospective material for optoelectronics and solar cell applications" @default.
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- W2626173605 doi "https://doi.org/10.1016/j.spmi.2017.06.025" @default.
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