Band gap opening in stanene induced by patterned B–N doping. Issue 5 (17th January 2017)

• Record Type: Journal Article
• Authors: Garg, Priyanka; Choudhuri, Indrani; Mahata, Arup; Pathak, Biswarup
• Is Part Of: Physical chemistry chemical physics. Volume 19:Issue 5(2017)
• Page Start: 3660
• Page End: 3669
• Publication Date: 2017-01-17
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp07505c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Stanene is a quantum spin Hall insulator and a promising material for electronic and optoelectronic devices. 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-doping (B, N) and co-doping (B–N). Different patterned B–N co-doping is studied to change the electronic properties of stanene. A patterned B–N co-doping opens the band gap in stanene and its semiconducting nature persists under strain. Molecular dynamics (MD) simulations are performed to confirm the thermal stability of such a doped system. The stress–strain study indicates that such a doped system is as stable as pure stanene. Our work function calculations show that stanene and doped stanene have a lower work function than graphene and thus are promising materials for photocatalysts and electronic devices.