Density Functional Theory Study of ZnIn2S4 and CdIn2S4 Polymorphs Using Full‐Potential Linearized Augmented Plane Wave Method and Modified Becke–Johnson Potential. Issue 1 (17th October 2019)

• Record Type: Journal Article
• Authors: Zhang, Yuan Jue; Tang, Hong Ming; Gao, Shang-Peng
• Is Part Of: Physica status solidi. Volume 257:Issue 1(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-10-17
• Subjects: bandgap -- full-potential linearized augmented plane wave method -- modified Becke–Johnson potential -- polymorphs -- ZnIn2S4; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201900485
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : ZnIn2 S4 and CdIn2 S4 are ternary sulfide semiconductors with attracting photoelectric and catalytic properties, which are closely related with their band structure. The full‐potential linearized augmented plane wave (FP‐LAPW) method is used to calculate the band structures of cubic and hexagonal polymorphs of ZnIn2 S4 and CdIn2 S4 . Among the four systems studied, the hexagonal CdIn2 S4 structure with a space group P63 mc (No. 186) is newly predicted, and the phonon calculation shows that its structure is dynamically stable. Owing to the well‐known bandgap underestimation problem of local density approximation (LDA) and generalized gradient approximation (GGA), the effects of Hubbard model and modified Becke–Johnson (mBJ) potential to band structure are investigated. The calculated outcomes of cubic ZnIn2 S4 and cubic CdIn2 S4 with mBJ‐GGA + U are in good agreement with the experimental data. For hexagonal ZnIn2 S4, it is shown that electronic states in high valence bands and low conduction bands have different components. The origin of discrepancy between the theoretical bandgap of hexagonal ZnIn2 S4 and experimental value obtained from optical absorption measurement is discussed based on the spatial separation of electron and hole states and optical transition probability. Abstract : Electronic structures of ZnIn2 S4 and CdIn2 S4 polymorphs are calculated by the full‐potential linearized augmented plane wave method using Hubbard U and modified Becke–Johnson potential in a comparative basis. Dynamical stability of hexagonal CdIn2 S4 is verified by phonon calculations. Spatial separation for electronic states near the band gap is revealed and the relating optical absorption features are discussed.