High-throughput computational screening of oxide double perovskites for optoelectronic and photocatalysis applications

Optoelectronic and photovoltaic properties of Cs 2 AgBiX 6 (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory

“…This term treats the electron-electron interaction and corresponds energy expression unknowns in the Kohn-Sham approach to DFT. Indeed, the exchange and correlation energy can be obtained by solving Kohn-Sham equation 7,8 by using the full-potential linear augmented plane waves plus local orbitals method and self-consistency methods with an iterative improvement of the charge density. Several approximations of the exchange-correlation energy have been developed including the generalized gradient approximation (GGA), 28,29 which improves the LSDA definition of the exchangecorrelation energy by including the first derivatives of the electronic density and allowing the best prediction of the ground state properties including structural properties and stability.…”

“…5,6 Extensive efforts and investments have been made to further enhance their integration in various industrial devices, namely photovoltaic (PV) devices. [7][8][9] Generally, double perovskite materials have the general formula A 2 B 0 B 00 X 6 . The chemical composition of double perovskite is diversified compared to the single perovskite family ABX 3 , where A atom constitutes a larger metal cation, such as Ca 2+ , and is surrounded by corner-sharing BX 6 octahedral sites, while B atom is a smaller metal cation, such as Ti 4+ , occupying the corner of the cube in the ideal cubic structure, and X atoms is an anion (frequently oxide) that bonds to both cations.…”

“…Thanks to their advanced chemical and physical properties such as high absorption of the solar spectrum with excellent optoelectronic performance, semiconducting compounds based on double perovskite materials have shown a revolutionary shift in the research and development area of many technological and industrial fields 1‐4 particularly lead‐free double perovskite with an efficiency over 18.18% 5,6 . Extensive efforts and investments have been made to further enhance their integration in various industrial devices, namely photovoltaic (PV) devices 7‐9 …”

Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

“…The ionic character makes these materials suitable for solid-state ionic batteries 19 . Besides this, double perovskites are known to be multifunctional showing good oxidation resistance, high Curie temperature, large spin polarization effect, high figure of merit, and other fascinating properties 20 – 23 . These features make double perovskites apposite for many advanced technologies.…”

Scrutinizing the Stability and Exploring the Dependence of Thermoelectric Properties on Band Structure of 3d Metal-Based Double Perovskites: An ab-initio Analysis

“…The ionic character makes these materials suitable for solid-state ionic batteries [14]. Besides this double perovskite materials are known to be multifunctional showing good oxidation resistance, high curie temperature, large spin polarization effect, a high gure of merit, and other fascinating properties [15,16,17,18]. These features make double perovskites apposite for many advanced technologies.…”