Band gap opening in stanene induced by patterned B-N doping

Priyanka Garg, Indrani Choudhuri, Arup Mahata, Biswarup Pathak

Research output: Contribution to journalArticle

17 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)3660-3669
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number5
DOIs
StatePublished - Jan 1 2017

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Energy gap
Doping (additives)
electronics
Graphite
Photocatalysts
optoelectronic devices
Electronic properties
Optoelectronic devices
Density functional theory
Molecular dynamics
graphene
Thermodynamic stability
thermal stability
insulators
molecular dynamics
density functional theory
Computer simulation
simulation

Cite this

Band gap opening in stanene induced by patterned B-N doping. / Garg, Priyanka; Choudhuri, Indrani; Mahata, Arup; Pathak, Biswarup.

In: Physical Chemistry Chemical Physics, Vol. 19, No. 5, 01.01.2017, p. 3660-3669.

Research output: Contribution to journalArticle

Garg, Priyanka ; Choudhuri, Indrani ; Mahata, Arup ; Pathak, Biswarup. / Band gap opening in stanene induced by patterned B-N doping. In: Physical Chemistry Chemical Physics. 2017 ; Vol. 19, No. 5. pp. 3660-3669.
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