Exploring the structural, electronic and optical properties of vacancy-ordered double perovskites Cs2TlAsX6 (X = I, Br, Cl) based on first-principles

Optoelectronic performance of perovskite Cs2KMI6 (M = Ga, In) based on high-throughput screening and first-principles calculations

“…According to the Shockley–Queisser limit, perovskite materials with bandgaps of 0.8–2.2 eV are widely used in the photovoltaic conversion field. 45 As a comparison, the previously reported perovskite Cs 2 AgBiBr 6 exhibits larger and indirect bandgap ( e.g. 2.21 eV with the HSE06 functional), and its calculated electron effective masses ( L – Γ : 0.58 m 0 and L – W : 0.34 m 0 ) are larger than ones of Cs 2 KMI 6 (M = Ga, In).…”

“…This indicates that they are ductile materials with great application potential in foldable photovoltaic materials. 45…”

“…3, the valence and conduction band edges (corresponding to the Γ point) are dispersive, which possibly leads to relatively small effective masses and large carrier mobilities. 52 When the element changes from Ga to In, the conduction band shifts upward, 45 thus resulting in the bandgap increase. According to the Shockley–Queisser limit, perovskite materials with bandgaps of 0.8–2.2 eV are widely used in the photovoltaic conversion field.…”

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

“…For example, through a high-throughput computational study, Cai et al made an explanation that among Cs 2 M 1 M 2 X 6 (M 1 = Cu, Ag, Au and M 2 = Al, Ga, In, Tl) double perovskites, and Ag-based materials had the largest band gaps due to the lowest energy of Ag d states . The conclusion also applies to other similar materials, such as Cs 2 AgSbCl 6 ( E g = 2.25 eV) and Cs 2 CuSbCl 6 ( E g = 1.29 eV). , Moreover, new materials with good prospects have been constantly found by this way, such as Cs 2 TlAsI 6 , Cs 2 InBiBr 6 , K 2 ScAgCl 6 , Cs 2 AgFeCl 6 , and so forth.…”

“…17 The conclusion also applies to other similar materials, such as Cs 2 AgSbCl 6 (E g = 2.25 eV) and Cs 2 CuSbCl 6 (E g = 1.29 eV). 18,19 Moreover, new materials with good prospects have been constantly found by this way, such as Cs 2 TlAsI 6 , 20 Cs 2 InBiBr 6 , 21 K 2 ScAgCl 6 , 22 Cs 2 AgFeCl 6 , 23 and so forth. Cobalt, an interesting transition element and widely used in oxides 24,25 and alloys, 26,27 was actually synthesized to be double halide perovskites, Rb 2 NaCoF 6 , Rb 2 KCoF 6 , and Cs 2 KCoF 6 since 1974.…”