A Comparison of the Structural, Electronic, Mechanical and Phonon Properties of Silicene and Carbon-Substituted Silicene
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A Comparison of the Structural, Electronic, Mechanical and Phonon Properties of Silicene and Carbon-Substituted Silicene from First Principles Mostafa Khosravi Department of Physics, Payame Noor University, PO BOX 19395-3697, Tehran, Iran
Hojat Allah Badehian∗ Physics Faculty, Department of Science, Fasa University, Fasa 74616-86131, Iran
Mahboobeh Habibinejad Department of Computer Engineering and Information Technology, Payame Noor University, PO BOX 19395-3697, Tehran, Iran (Received 29 June 2020; revised 31 July 2020; accepted 11 August 2020) The structural, electronic and phonon properties of silicene and carbon-substituted silicene (siliphene) were investigated exploiting the density functional theory (DFT) approach. The electronegativity of the C and the Si atoms in the siliphene suggest that when the ratio of carbon:silicon is 1:1, siliphene is a semiconductor. Moreover, the electrons in the highest occupied molecular orbitals of the silicene reach the Fermi level, so it has metallic behavior with a 0.29eV Van Hove singularity. The Young’s modulus and shear modulus of the siliphene are estimated to be 0.16 TP and 0.24 TP, respectively. In addition, by less than 10 eV, siliphene has fewer allowed modes of crystal vibrations than silicene. Keywords: Silicene, Carbon, Electronic properties, Elastic constants; DFT DOI: 10.3938/jkps.77.1183
I. INTRODUCTION Consisting of one layer of atoms through a hexagonal structure, 2D materials have been proven to have extraordinary mechanical properties [1–4]. The quanta of the crystal lattice vibrations, known as phonons, significantly influence the electrons’ mobility, as well as many physical phenomena in solids. With respect to the nanoscale and the implementation of the nanomaterials in the nanoindustry, realizing the physical characteristics, such as the dielectric constants or the energies of the phonons, is even more crucial than ever. As a matter of fact, because of the physics of the linear response of the stress tensor to an external strain, the phonon dispersion and the boundary effects in low-dimensional structures differ from these in bulk crystals, and the nanostructures are expected to have exceptional mechanical and thermal properties [1,2,4–8]. Siliphene, silicon-doped graphene, may be a promising option in the semiconductor industry [9]. The carbon and silicon atoms in Siliphene, just like these in graphene or silicene, are arranged in a 2D hexagonal lattice [9,10], with the difference being that siliphene has a ∗ E-mail:
semiconducting behavior [9,11]. The mechanical stabilities of silicene [3], the elastic and the plastic deformations of graphene and silicene nanoribbons [4], the elastic constants of halogenated silicone [12], and graphene obtained using different theoretically approaches [1,2], and the phonon spectra of silicone [13, 14], grapheme [6, 15] and potassium-doped graphene [16] have been investigated by some researchers. The phonon dispersion overlap parameters [17] and the thermoelectric effects [18– 21] of the silicene nanoribbon layer have bee
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