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

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NASERI M.; JALILIAN J.; SALEHI KH.

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Paper Information

Journal: JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY Year:2020 | Volume:40 | Issue:90 (4) Page(s): 62-69

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Title

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

Author(s)

NASERI M. | JALILIAN J. | SALEHI KH. | Issue Writer Certificate

Keywords

2D nano structureQ1

SiGeP4Q1

Indirect semiconductorQ1

Phonon dispersionQ1

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.

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APA: Copy

NASERI, M., JALILIAN, J., & SALEHI, KH.. (2020). First principles prediction of 2D SiGeP4 monolayer: electronic properties investigation. JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 40(4 (90) ), 62-69. SID. https://sid.ir/paper/97591/en

Vancouver: Copy

NASERI M., JALILIAN J., SALEHI KH.. First principles prediction of 2D SiGeP4 monolayer: electronic properties investigation. JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY[Internet]. 2020;40(4 (90) ):62-69. Available from: https://sid.ir/paper/97591/en

IEEE: Copy

M. NASERI, J. JALILIAN, and KH. SALEHI, “First principles prediction of 2D SiGeP4 monolayer: electronic properties investigation,” JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, vol. 40, no. 4 (90) , pp. 62–69, 2020, [Online]. Available: https://sid.ir/paper/97591/en

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