Abstract
The structural and electronic properties of stanene/hexagonal boron nitride (Sn/h-BN) heterobilayer with different stacking patterns are studied using first principle calculations within the framework of density functional theory. The electronic band structure of different stacking patterns shows a direct band gap of ~30 meV at Dirac point and at the Fermi energy level with a Fermi velocity of ~0.53 × 106 ms−1. Linear Dirac dispersion relation is nearly preserved and the calculated small effective mass in the order of 0.05mo suggests high carrier mobility. Density of states and space charge distribution of the considered heterobilayer structure near the conduction and the valence bands show unsaturated π orbitals of stanene. This indicates that electronic carriers are expected to transport only through the stanene layer, thereby leaving the h-BN layer to be a good choice as a substrate for the heterostructure. We have also explored the modulation of the obtained band gap by changing the interlayer spacing between h-BN and Sn layer and by applying tensile biaxial strain to the heterostructure. A small increase in the band gap is observed with the increasing percentage of strain. Our results suggest that, Sn/h-BN heterostructure can be a potential candidate for Sn-based nanoelectronics and spintronic applications.
Highlights
Of late, group-IV two dimensional (2D) materials such as silicene, germanene and stanene have received special attention attributed to their similar electronic properties with the graphene and intriguing prospects in the nanoelectronic device applications[1]
As all the considered configurations of the stanene/hexagonal boron nitride (Sn/h-BN) heterobilayer are found to show similar band structure along with nearly same energy band gap, effective mass as well as Fermi velocity, we show the results for structure III only as a representative of Sn/h-BN heterobilayer
We have considered three different stacking patterns and all of these are found to be electrically stable in terms of the high binding energy
Summary
Group-IV two dimensional (2D) materials such as silicene, germanene and stanene have received special attention attributed to their similar electronic properties with the graphene and intriguing prospects in the nanoelectronic device applications[1]. Stanene has a zero band gap without spin orbiting coupling (SOC) while ~0.1 eV SOC induced band gap has been reported in the literature[11] This zero band gap feature limits the use of stanene in the high performance semiconductor based nanoelectronic devices such as field effect transistor[12]. In this context, Garg et al.[13] has recently reported the opening of a band gap in stanene by the patterned boron-nitride (BN) doping in stanene using density functional theory (DFT). Our proposed structures with a finite band gap and high carrier mobility would provide further insight and encouragement on the modeling of stanene-based nanoelectronic and spintronic devices
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