Investigations of optical and thermoelectric response of direct band gap Ca3XO (X = Si, Ge) anti-perovskites stabilized in cubic and orthorhombic phases
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We predict the phase dependent electronic properties for elaborating the optical and thermoelectric behaviors of both cubic (Pm-3m) and orthorhombic (Pbnm) Ca3XO (X = Si, Ge) antiperovskites using first-principles density functional theory (DFT) computations. The mBJ functional is employed for computing the most accurate electronic characteristics. A direct band gap semiconducting nature has been found appearing due to hybridization between O and Si/Ge p-states. The calculated band gaps lying in the infrared energy region suggest that the studied anti-perovskites can absorb visible and ultraviolet energy revealing potential optoelectronics device applications. Moreover, the important thermoelectric parameters are computed for illustrating the potential thermoelectric applications. Hence, the studied anti-perovskites can simultaneously exhibit various flexible material properties, which reveal their worth for the devices demonstrating versatile characteristics.
KeywordsAnti-perovskites Thermoelectric properties Seebeck coefficient Optical properties MBJ functional
PACS Nos.63.20.dk 78.20.Mg 72.20.Pa 71.15.Rf 71.15.Mb 73.61.-r
One of the authors, Mahmood-ul-Hassan (M. Hassan) is thankful to University of the Punjab, Lahore for financial support through Faculty Research Grant Program for the year 2017-2018.
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