First principles prediction of 2D SiGeP4 monolayer: electronic properties investigation

Naseri, M; Jalilian, J; Salehi, Kh

doi:10.24200/nst.2020.1072

First principles prediction of 2D SiGeP4 monolayer: electronic properties investigation

Document Type : Research Paper

Authors

M Naseri

J Jalilian

Kh Salehi

https://doi.org/10.24200/nst.2020.1072

Abstract

Since the discovery of graphene in 2004, two-dimensional (2D) materials have attracted broad interest due to their outstanding electronic and optical properties. In 2014, a new carbon allotrope named penta-graphene ids theoretically was predicted. The advent of penta-graphene inspired various explorations for new pentagonal 2D nanostructures. In this paper, by using the first- principles calculations based on the density functional theory as implemented in Wien2K, Quantum Espresso, and Material Studio codes, a new two- dimensional pentagonal SiGeP2 monolayer is predicted. The structural, kinetic, and thermal stabilities of the newly found monolayer are evaluated and confirmed by cohesive energy computation, phonon dispersion calculation, and first- principles molecular dynamics simulations, respectively. The electronic properties investigations reveal that the predicted monolayer has a strain tunable indirect bandgap of 2.95 calculated by the GGA-PBE level of theory. Through, the presence of a narrow phonon bandgap between acoustic and optical modes suggests its application in electro-mechanical resonators.

Highlights

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Keywords

2D nano structure

SiGeP4

Indirect semiconductor

Phonon dispersion

20.1001.1.17351871.1398.40.4.9.7

K.S. Novoselov, et al, Electric field effect in atomically thin carbon films, Science. 306, 666 (2004).
S. Zhang, et al, Penta-graphene: A new carbon allotrope, Proc. Natl. Acad. Sci. 112, 2372 (2015).
S. Cahangirov, et al, Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium, Phys. Rev. Lett. 102, 236804 (2009).
M. Wu, et al, Nine new phosphorene polymorphs with non-honeycomb structures: A much extended family, Nano lett. 15, 3557 (2015).
S.L. Zhang, et al, Atomically Thin Arsenene and Antimonene: Semimetal–Semiconductor and Indirect– Direct Band‐Gap Transitions, Angew. Chem. Int. Ed. 54, 3112 (2015).
S. L. Zhang, et al, Semiconducting Group 15 Monolayers: A Broad Range of Band Gaps and High Carrier Mobilities, Angew. Chem. Int. Ed. 128, 1698 (2016).
E. Aktürk, O.Ü. Aktürk, S. Ciraci, Single and bilayer bismuthene: Stability at high temperature and mechanical and electronic properties, Phys. Rev. B. 94, 014115 (2016).
S. Zhang, et al, Semiconductor-topological insulator transition of two-dimensional SbAs induced by biaxial tensile strain, Phys. Rev. B. 93, 245303 (2016).
J. Ji, et al, Two-dimensional antimonene single crystals grown by van der Waals epitaxy, Nat. Commun. 7, 13352 (2016).