A Theoretical Study of Armchair Antimonene Nanoribbons in the Presence of Uniaxial Strain Based on First-Principles Calculations

Abstract

The optimized geometry and also the electronic and transport properties of passivated edge armchair antimonene nanoribbons (ASbNRs) are studied using ab initio calculations. Due to quantum confinement, the size of the bandgap can be modulated from 1.2 eV to 2.4 eV (indirect), when the width is reduced from 5 nm to 1 nm, respectively. This study focuses on nanoribbons with a width of 5 nm (5-ASbNR) due to its higher potential for fabrication and an acceptable bandgap for electronic applications. Applying uniaxial compressive and tensile strain results in a reduction of the bandgap of the 5-ASbNR film. The indirect to direct bandgap transition was observed, when introducing a tensile strain of more than +4%. Moreover, when a compressive strain above 9% is introduced, semi-metallic behavior can be observed. By applying compressive (tensile) strain, the hole (electron) effective mass is reduced, thereby increasing the mobility of charge carriers. The study demonstrates that the carrier mobility of ASbNR-based nanoelectronic devices can be modulated by applying tensile or compressive strain on the ribbons.

Exploring the structural, electronic, and optical properties of novel two-dimensional ABX-type materials

“…The development of these techniques has significantly broadened the field of 2D materials beyond graphene. This has led to the discovery of numerous new 2D materials, which include hexagonal boron nitride [12] (h-BN), black phosphorus (BP) [7], transition metal dichalcogenides [13] (TMDs), metal-organic frameworks [14,15] (MOFs), layered double hydroxides [16] (LDHs), covalent organic frameworks [17,18] (COFs), a group of single-element compounds [4,[19][20][21][22][23] (Xenes), graphitic carbon nitride [24] (g-C 3 N 4 ), metal nitrides/carbides [10,25] (MXenes), and metal borides [8] (Mbenes).…”