Halide perovskite materials for solar cells: a theoretical review

Abstract

First-principles calculations help to understand the fundamental mechanisms of the emerging perovskite solar cells and guide further developments.

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

“…Taking Cs 2 InSbCl 6 and Cs 2 InBiCl 6 as instances, the easily formed p-type defects V Sb/Bi and V In are expected to be shallow by consideration of the anti-bonding (between In + /Bi 3+ -s and Cl-p orbitals) feature of valence bands; the most likely n-type defects Cs i and V Cl might be shallow as well due to rather strong ionic bonding of this family of materials. 25 Finally, we note that two best-of-class compounds Cs 2 InSbCl 6 and Cs 2 InBiCl 6 are distinct in structure, electronic and optoelectronic properties from other Bi-containing perovskites such as MA 3 Bi 2 I 9 and Cs 3 Bi 2 I 9 82 . MA 3 Bi 2 I 9 /Cs 3 Bi 2 I 9 has a crystal structure composed of isolated face-shared BiI 6 octahedra, different with the standard perovskite structure of MAPbI 3 formed in three-dimensional corner-shared PbI 6 octahedra framework.…”

“…[25][26][27][28][29] This is responsible for its bipolar conducting property and long carrier diffusion length (owing to absence of charge trapping centers). Because the M 3+ ion in A 2 M + M 3+ X VII 6 adopts the Sb 3+ /Bi 3+ that have the same electron configuration (ns 2 ) with Sn 2+ /Pb 2+ , it is reasonably conjectured that similar defect-tolerant feature might be to some extent at play here.…”

“…Figure 3b) is quite similar to those of APbX VII 3 . 24,25,55 The VBM is located at the zonecenter Γ point because of absence of the electronic symmetry reduction in the above type-I and II cases. The band gap is thus direct.…”

“…that achieved similar PCEs after decades of efforts. The high PCE of halide perovskites originates from their correlative intrinsic material properties, including suitable band gaps and high threshold light absorption, 23,24 defect-tolerant feature, [25][26][27][28][29] ultra-long carrier diffusion length, 9 low exciton binding energy, 30,31 balanced electron and hole mobility, 32,33 etc. These unique properties, accompanying with the low-cost solutionbased fabrication routes, make them ideal candidates as newgeneration photovoltaic absorbers.…”

Cesium lead halide ( CsPbX 3, X = Cl , Br, I) perovskite quantum dots-synthesis, properties, and applications: a review of their present status

“…8 The ionic radii of the Cl − , Br − , I − ions are 1.67, 1.84, and 2.07 Å, respectively. 9 In addition to this, the variation of the halide ion in perovskite matrix would strongly affect its structural and optical properties. For the third-generation photovoltaic applications, cesium-based tin perovskites (CsSnI 3 ) were effectively utilized for the solid-state dye-sensitized solar cells.…”