Chinese Physics B, Volume. 29, Issue 10, (2020)
Theoretical investigation of halide perovskites for solar cell and optoelectronic applications
Fig. 1. The crystal structure of (a)
Fig. 2. The formation energies (a) and the transition energy levels (b) of intrinsic point defects in MAPbI3 under the condition of different chemical potentials. Defects with much higher formation energies are displayed as dashed lines. Zero in energy is referred to the VBM. Modified with permission from Refs. [
Fig. 3. Correlations between tolerance factor and crystal structure of perovskite materials. Reprinted with permission from Ref. [
Fig. 4. (a) Variations of volumes, formation energies (per halogen atom), and band gaps of the mixed halide alloys CsPb(
Fig. 5. (a) Four common structures for
Fig. 6. (a) Schematic idea of atomic transmutation and candidate
Fig. 7. Calculated band structures for (a) CsMgCl3, (b) Cs2Mg2Cl6, (c) Cs2NaInCl6, (d) Cs2AgInCl6, (e) Cs2In+In3+Cl6, (f) Cs2NaBiCl6, (g) Cs2AgBiCl6, and (h) Cs2InBiCl6. The
Fig. 8. (a) The band structures of the ordered and fully disordered Cs2AgBiBr6. The red dots represent the band edge states with the spectral weight over 50%. (b) The calculated optical absorption coefficients
Fig. 9. The schematic idea to stablize the disordered phase by introducing extra electrons. Modification with permission from Ref. [
Fig. 10. (a) Top and side views of bulk orthorhombic CsPbBr3, CsBr-terminated and PbBr2-terminated triple-layer (L3) 2D orthorhombic CsPbBr3, respectively. The structures of the monolayer (L1) and double-layers (L2) are indicated. (b) Formation energies (eV/f.u.) of 2D orthorhombic CsPbBr3 (top) and orthorhombic MAPbI3 (bottom). Relaxed
Fig. 11. (a) Representative examples of two classes of structural families for solar cell absorbers of tetrahedral coordination structure and octahedral coordination structure. Spinel structure can be considered as the mixing of tetrahedral and octahedral building blocks but keep high crystal symmetry. (b) The calculated optical absorption spectrum and the spectroscopic limited maximum efficiency (SLME) for 10 spinel compounds MgIn2Se4, ZnSc2Se4, ZnY2Se4, CdSc2Se4, CdY2Se4, HgAl2Se4, HgIn2S4, CdIn2Se4, HgSc2S4, and HgY2S4, in comparison to typical solar cell absorbers GaAs and CH3NH2PbI3. Five compounds with inferior performance (MgIn2Se4, ZnSc2Se4, Zn
Fig. 12. (a) The schematic illustration of DX center in tetragonal semiconductor. The local structures of the host and
Fig. 13. (a) Schematic diagram of energy levels of the Bi-doped MAPbBr3 crystal in dark. (b) Schematic representation of the emergence of DX-like (DY) defect levels under light illumination. Also shown are the dynamic photocarrier generation and recombination processes that lead to the negative photoconductivity. (c) Negative photoconductivity curve corresponding to the transitions taking place relevant to DY center under light. (d) Schematic plot of formation energies of a shallow donor Bi
Fig. 14. (a) Schematic illustration of normal band structure for conventional n-type TCOs such as In2O3 and inverted band structure for p-type TCs. The black dashed line indicates the position of Fermi level, while the green dotted lines present the doping-limit energy level. (b) Interband (T1) and intraband (T2) optical transitions in p-type TCs. (c) Band structures of CsPbCl3 calculated by HSE06 and GW+SOC methods. (d) Calculated formation energies for various intrinsic defects, two defect complexes, and three extrinsic defects (KPb, NaPb, and AgPb) in CsPbCl3, under both the Pb-rich and Pb-poor conditions. (e) Decomposition energies (Δ
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Jingxiu Yang, Peng Zhang, Jianping Wang, Su-Huai Wei. Theoretical investigation of halide perovskites for solar cell and optoelectronic applications[J]. Chinese Physics B, 2020, 29(10):
Category: Review
Received: Jul. 17, 2020
Accepted: --
Published Online: Apr. 21, 2021
The Author Email: Wei Su-Huai (suhuaiwei@csrc.ac.cn)