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Updated: Jun 29, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Computational investigation of the vibrational and electronic states of S2N2
Adam J Bridgeman1, Beth Cunningham
1Department of Chemistry, University of Hull, Cottingham Road, Kingston-upon-Hull HU6 7RX, UK. a.j.bridgeman@hull.ac.uk
Abstract:
The structures and vibrational frequencies of the ground and excited states of S(2)N(2) have been calculated using density functional (DF) methods. Time-dependent DF theory (TDDFT) has been used to calculate the excitation energies of the lowest 20 singlet-singlet transitions using a variety of methods. All computational methods predict a small highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap. There is some disagreement in the ordering of the b(2g) and b(3g) pi orbitals. This is reflected in the ordering of the B(2u) and B(3u) states from the TDDFT calculations. The excitation energies and oscillator strengths strongly suggest it is the transitions to these states that are responsible for the experimental electronic spectrum. The calculated geometries and vibrational frequencies for these two states show that both have C(2v) equilibrium structures. Modelling of the vibrational progressions and band shapes suggest that the ordering of the states is B(2u)
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