نوع مقاله: مقاله پژوهشی
نویسندگان
دانشگاه آزاد اسلامی
چکیده
کلیدواژهها
عنوان مقاله [English]
Since the discovery of graphene in 2004, two-dimensional (2D) materials have attracted vast interest due to their outstanding electronic and optical properties. In 2014, a new carbon allotrope named penta-graphene ids theoritically predicted. The advent of penta-graphene inspired various explorations for new pentagonal 2D nanostructures. In this paper, by using first principles calculations based on 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 dynamic simulations respectively. The electronic properties investigations reveal that the predicted monolayer has a strain tunable indirect band gap of of 2.95 calculated by GGA-PBE level of theory. Through, the presence of a narrow phonon band gap between acoustic and optical modes suggests its application in electrto-mechanical resonators.
کلیدواژهها [English]
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