Structural, electronic, optical and thermoelectric investigations of antiperovskites A3SnO (A = Ca, Sr, Ba) using density functional theory. (February 2018)

• Record Type: Journal Article
• Authors: Hassan, M.; Shahid, A.; Mahmood, Q.
• Is Part Of: Solid state communications. Volume 270(2018)
• Page Start: 92
• Page End: 98
• Publication Date: 2018-02
• Subjects: Anti-perovskites -- Electrical conductivity -- FP-LAPW method -- Optoelectronics; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2017.11.019
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: Density functional theory study of the structural, electrical, optical and thermoelectric behaviors of very less investigated anti-perovskites A3 SnO (A = Ca, Sr, Ba) is performed with FP-LAPW technique. The A3 SnO exhibit narrow direct band gap, in contrast to the wide indirect band gap of the respective perovskites. Hence, indirect to direct band gap transformation can be realized by the structural transition from perovskite to anti-perovskite. The p-p hybridization between A and O states result in the covalent bonding. The transparency and maximum reflectivity to the certain energies, and the verification of the Penn's model indicate potential optical device applications. Thermoelectric behaviors computed within 200–800 K depict that Ca3 SnO exhibits good thermoelectric performance than Ba3 SnO and Sr3 SnO, and all three operate at their best at 800 K suggesting high temperature thermoelectric device applications. Highlights: Physical properties of very less explored anti-perovskites A3 SnO (Ca, Sr, Ba) are presented. The p-p hybridization occurs between A and O states and covalent bonding is resulted. The computed direct and narrow band gap suggests useful optical device applications. Verification of Penn's law illustrate accuracy of the presented computations. The calculations by mBJ potential show that the realistic parameters are computed.