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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DOI: 10.1007/s12648-018-1177-5
Abstract: 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… read more here.
Keywords: direct band; cubic orthorhombic; band gap; optical thermoelectric ... See more keywords
Novel synthesis of semiconductor chalcohalide anti-perovskites by low-temperature molecular precursor ink deposition methodologies
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DOI: 10.1039/d3tc04410f
Abstract: In recent years, a growing interest in the development of new energy harvesting technologies based on earth-abundant, environmentally-friendly semiconductors, has led to the re-discovery of hitherto overlooked materials. Among them,... read more here.
Keywords: synthesis semiconductor; anti perovskites; perovskites low; semiconductor chalcohalide ... See more keywords
Structural stability and ion transport mechanism of divalent cation doped anti-perovskites: Insights from molecular dynamics investigation
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DOI: 10.1088/1402-4896/adfe40
Abstract: Molecular dynamics simulations of divalent cation-doped anti-perovskites, Li3−2xMxOCl, with x = 0.1 and for M= Mg, Ca, Sr and Ba, are carried out at 450 K to investigate the microscopic structural and dynamical properties. It… read more here.
Keywords: anti perovskites; divalent cation; cation doped; molecular dynamics ... See more keywords