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Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges
Songsong Wang1,2, Changliang Han3, Liuqi Ye4
1School of Physics, Harbin Institute of Technology, Harbin 150001, China.
Abstract:
The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3 at the edge and hybrid states of Mo4 and S3 covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.
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