Crystal structure and photoelectric properties of the light absorbing layer (CsPbI₃)/electron transporting layer (SnO₂) heterogeneous interface were studied at the atomic and electronic levels by using the first principles calculations. The calculation of electronic band structure indicates that band gap of the cubic CsPbI₃ is about 1.48 eV. The lattice mismatch of SnO₂ (110)/CsPbI₃ (100) interface is 4.45 % and the interface binding energy is -2.86 J/m². Due to the contribution of I-5p, Pb-6p, Pb-6s, and O-2p orbitals with the CsPbI₃ (100) layer1 and SnO₂ (110) layer1, the SnO₂ (110)/CsPbI₃ (100) interface exhibits some new electronic density of states nearby the Fermi level. The static dielectric constant of crystal CsPbI₃ is 6.22, and its optical band gap is also approximate 1.48 eV.

通过使用第一性原理计算，在原子和电子水平上研究了光吸收层（CsPbI ₃）/电子传输层（SnO ₂）异质界面的晶体结构和光电特性。电子能带结构的计算表明立方CsPbI _{3 的}带隙约为1.48 eV。SnO ₂ (110)/CsPbI ₃ (100) 界面的晶格失配为4.45%，界面结合能为-2.86 J/m ²。由于 I-5 p、Pb-6 p、Pb-6 s和 O-2 p轨道与 CsPbI ₃ (100) 层 1 和 SnO的贡献_{在图 2} (110) 层 1 中，SnO ₂ (110)/CsPbI ₃ (100) 界面在费米能级附近表现出一些新的电子态密度。晶体CsPbI ₃的静态介电常数为6.22，其光学带隙也约为1.48 eV。