Strain effects and electronic structures of narrow band P-R ferroelectrics: First principles calculation

Abstract

In the present work, the structural, mechanical, electronic and optical properties of the Ruddlesden-Popper(RP) Ba 3 X 2 S 7 (X ¼ Zr, Hf, Ti) sulfides compounds have been investigated by means of first principles calculations. The generalized gradiend approximation has been used for modeling exchange-correlation effects. It has been observed that the calculated lattice parameters are in good agreement with the experimental values. Bulk modulus, shear modulus, Young's modulus Poisson's ratio, and Poisson's ratio from the calculated elastic constants for Ba 3 Zr 2 S 7 , Ba 3 Hf 2 S 7 , and Ba 3 Ti 2 S 7 compounds, respectively have been obtained. The obtained electronic band structure for Ba 3 Zr 2 S 7 and Ba 3 Hf 2 S 7 compounds are semiconductor in nature, and the Ba 3 Ti 2 S 7 compound also is metallic. Based on the obtained electronic structures, we further calculated the frequency-dependent dielectric function and other optical functions along the x-and z-axes. ARTICLE HISTORY

High-throughput screening of stable sulfide semiconductors for solar cell conversion

“…Thus, A 3 BB 0 S 7 sulfides represent a novel and cost-effective material class for solar cells, offering greater stability than oxide counterparts. 10 In rare earth (RE) ions, the abundant 4f/5d orbit electrons could generate different intermediate energy states to induce unique photo-physical behavior, suggesting excellent potential in PV based devices. Accordingly, the electronic properties of solar cell materials can be modulated by appropriate RE ions.…”

“…Thus, A 3 BB′S 7 sulfides represent a novel and cost-effective material class for solar cells, offering greater stability than oxide counterparts. 10…”