Indian Journal of Physics

, Volume 92, Issue 7, pp 865–874 | Cite as

Investigations of optical and thermoelectric response of direct band gap Ca3XO (X = Si, Ge) anti-perovskites stabilized in cubic and orthorhombic phases

  • Q. Mahmood
  • A. Ashraf
  • M. Hassan
Original Paper


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.


Anti-perovskites Thermoelectric properties Seebeck coefficient Optical properties MBJ functional 

PACS Nos. 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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Copyright information

© Indian Association for the Cultivation of Science 2018

Authors and Affiliations

  1. 1.Institute of Physics, Centre for Advanced Studies in Physics (CASP)Government College (GC) UniversityLahorePakistan
  2. 2.Materials Growth and Simulation Laboratory, Department of PhysicsUniversity of the PunjabLahorePakistan

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