Band Gap Opening in Stanene Induced by Patterned B-N doping

TL;DR

This study uses DFT and MD simulations to demonstrate that patterned B-N co-doping opens a stable band gap in stanene, enhancing its potential for electronic and photocatalytic applications.

Contribution

It introduces a novel patterned B-N co-doping method to induce and stabilize a band gap in stanene, a previously gapless quantum spin Hall insulator.

Findings

Patterned B-N co-doping opens a band gap in stanene.

Doped stanene remains thermally stable under strain.

Doped stanene has lower work function than graphene.

Abstract

Stanene is a quantum spin hall insulator and a promising material for electronic and optoelectronic devices. Density functional theory (DFT) calculations are performed to study the band gap opening in stanene by elemental mono- (B, N) and co-doping (B-N). Different patterned B-N co-doping is studied to change the electronic properties in stanene. A patterned B-N co-doping opens the band gap in stanene and the semiconducting nature persists with strain. Molecular dynamics (MD) simulations are performed to confirm the thermal stability of such doped system. The stress-strain study indicates that such doped system is as stable as pure stanene. Our work function calculations show that stanene and doped stanene has lower work function than graphene and thus promising material for photocatalysis and electronic devices.