First-principles study on the geometric, electronic and thermodynamic properties of the CsPbI3 (001) surfaces

Abstract

Abstract The structural, electronic and energetic properties of the cubic perovskite CsPbI3 (001) surfaces are studied using first-principles calculations. Two types of terminations (CsI- and PbI2-terminated surfaces) are investigated. Our calculations suggest that the PbI2 termination is smoother than the CsI termination. The surface stability analysis indicates that the CsI-terminated surface is more energetically stable. The band gaps of the CsI and PbI2 terminations are determined to be 1.664 and 1.452 eV, respectively, which are larger than that of the CsPbI3 bulk.