title: Band gap opening in stanene induced by patterned B-N doping.
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.
authors.affiliation: Discipline of Chemistry, Indian Institute of Technology (IIT) Indore, Indore, M.P. 453552, India. biswarup@iiti.ac.in.
authors.forename: Priyanka
authors.initials: P
authors.lastname: Garg
authors.affiliation: Discipline of Chemistry, Indian Institute of Technology (IIT) Indore, Indore, M.P. 453552, India. biswarup@iiti.ac.in.
authors.forename: Indrani
authors.initials: I
authors.lastname: Choudhuri
authors.affiliation: Discipline of Chemistry, Indian Institute of Technology (IIT) Indore, Indore, M.P. 453552, India. biswarup@iiti.ac.in.
authors.forename: Arup
authors.initials: A
authors.lastname: Mahata
authors.affiliation: Discipline of Chemistry, Indian Institute of Technology (IIT) Indore, Indore, M.P. 453552, India. biswarup@iiti.ac.in and Discipline of Metallurgy Engineering and Materials Science, Indian Institute of Technology (IIT) Indore, Indore, M.P. 453552, India.
authors.forename: Biswarup
authors.identifier: http://orcid.org/0000-0002-9972-9947
authors.initials: B
authors.lastname: Pathak