Collection of scientific works Nanosystems, nanomaterials, nanotechnologies
Year 2026 Volume 24, Issue 2
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Rahul Kumar MISHRA and Mohammad Imran AZIZ

Shibli National College, Department of Physics, 276001 Azamgarh, Uttar Pradesh, India

A Theoretical Study of Lattice Dynamical Properties of Silicene by DFT

409–417 (2026)

PACS numbers: 63.20.dk, 63.22.Dc, 63.22.Np, 63.22.Rc, 71.15.Mb, 71.20.Mq

Received 6 November, 2024; in revised form, 7 November, 2024

Silicene is a two-dimensional (2D) material showing high promises for nanoelectronics and thermoelectric applications due to its quantum spin Hall effect and tuneable band gap. However, a complete theoretical understanding of its fundamental properties like lattice dynamical properties and its comparison with graphene has remained elusive. This paper investigates the lattice dynamics, density of states (DOS), and band structure of silicene. The calculations show that the buckled structure of silicene couples the out-of-plane flexural vibrations with small in-plane components breaking the planar symmetry existing in graphene. Due to weaker interatomic bonds, the acoustic-phonon branches are less dispersive reducing the group velocities. We have used local density approximation (LDA) for density functional theory (DFT) based calculations to determine the properties of silicene, a graphene-like structure made of silicon. We have performed the structural optimization and calculated the DOS, band structure as well as phonon dispersion of silicene, a 2D-material. We have also compared the results for silicene with those for graphene. These results may provide some insights into this relatively new material. This may also initiate further interest in the exploration of fundamental science as well as for applications in industries and laboratories.

KEY WORDS: silicene, density of states, band structure, phonon dispersion, density functional theory

DOI: https://doi.org/10.15407/nnn.24.02.0409

Citation:
Rahul Kumar Mishra and Mohammad Imran Aziz, A Theoretical Study of Lattice Dynamical Properties of Silicene by DFT, Nanosistemi, Nanomateriali, Nanotehnologii, 24, No. 2: 409–417 (2026); https://doi.org/10.15407/nnn.24.02.0409
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