DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study

Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X 2−x Mn1+x V (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family

“…Under the framework of density functional theory (Becke, 1993), with the help of CASTEP code, we conducted firstprinciple band computations using the plane-wave pseudopotential method (Troullier & Martins, 1991). To describe the interaction between electron-exchange-related energy and the nucleus and valence electrons, the Perdew-Burke-Ernzerhof function of the generalized gradient approximation (Perdew et al, 1996;Herná ndez-Haro et al, 2019) and ultra-soft (Al-Douri et al, 2008) pseudo-potential were used, respectively. We employed a 450 eV cut-off energy, a Monkhorst-Pack 12 Â 12 Â 12 grid for the cubic structure and a 12 Â 12 Â 15 grid for the tetragonal structure of the first Brillouin region.…”

Structures, photoresponse properties and DNA binding abilities of 4-(4-pyridinyl)-2-pyridone salts

“…This behaviour has been also found in other semiconductors like organic-inorganic metal halide perovskites with organic cations. 75,76 To properly understand the electronic structure of the solid-state material, it is important to compute and analyze the optical properties. In each material, the frequency dependence of an incident photon can be studied by computing the dielectric function 3(u) and the optical conductivity [s(u)].…”

Structural, electronic, and optical properties of cubic formamidinium lead iodide perovskite: a first-principles investigation

“…8 There have been extensive theoretical works studying the structure and electronic, optical, and defect properties of MAPbI 3 , and these have greatly deepened the understanding of MAPbI 3 and accelerated research into its application to devices. [14][15][16][17][18][19] Although there have been some of theoretical works studying FAPbI 3 , 20-24 a systematic and comprehensive study is still absent. Pan et al investigate the geometric and electronic structures of hybrid organic-inorganic perovskites FAPbX 3 (X ¼ Cl, Br, I).…”