The data of the article “First-principles study of the photovoltaic properties of the two-dimensional van der Waals heterostructure Cs3X2I9/InSe(X=Bi、Sb)”

The dataset mainly consists of crystal structure data, density of states data, energy band data, optical absorption spectroscopy data, and MATLAB-based PCE self-programming. In the study, the geometrical, electronic structure, and optical properties of the two-dimensional heterojunction Cs3X2I9/InSe were calculated based on the first principles of density functional theory. It is shown that the 2D Cs3X2I9/InSe has a suitable band gap and a high absorption coefficient. The 2D Cs3X2I9/InSe heterojunction shows high exciton binding energy and electron mobility rate based on calculations of deformation potential theory and hydrogen-like atom model. The photovoltaic conversion efficiencies were comparatively investigated based on the energy band structure of the type II arrangement and the Shockley-Queisser limit (Shockley-Queisser limit). In addition, the modulation and law of biaxial strain on the photovoltaic properties of two-dimensional Cs3X2I9/InSe heterojunctions were further investigated. The dataset mainly contains the following seven files. File 1 mainly contains the calculated data of carrier mobility (‘data of carrier mobility, .dat'; Origin), i.e., Table 2 of this paper and Figs. S3 and S4 of the supplemental materials. File 2 mainly contains the crystal data used in the construction of the crystals (’crystal structure data, .cif/.VASP‘; VESTA), i.e., Fig. 1 and Table 1 of this paper. File 3 mainly contains the energy density of states data (’data of DOS, .dat‘; Origin), i.e., Fig. S8 and Fig. S9 of the Supplementary Materials of this paper. File 4 mainly contains the energy bands data (‘data of energy band, .opju’; Origin), i.e., Fig. 2 and 3 of this paper. File 5 mainly contains data of optical absorption spectrum (‘data of optical absorption spectrum, .dat’; Origin), i.e., Figs. 4 and 6 in this paper. File 6 should contain energy band data at different biaxial strains (’Energy band data at different strains, .dat/.opju'; Origin), i.e., Fig. S1 and S2 in the Supplementary Materials of this paper. File 7 mainly contains the MATLAB program for calculating the photoelectric conversion efficiency of 2D heterojunction (‘Matlab program of PCE, .fig’; Matlab), which can be used to derive the PCE data in Fig. 6(c). Figure 5 in the article is only a visualisation of the supplementary material, Fig. S1 and S2, and therefore no further data sets are given.