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Issue 5, 2017
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Band gap opening in stanene induced by patterned B–N doping

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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.

Graphical abstract: Band gap opening in stanene induced by patterned B–N doping

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Publication details

The article was received on 02 Nov 2016, accepted on 23 Dec 2016 and first published on 23 Dec 2016


Article type: Paper
DOI: 10.1039/C6CP07505C
Citation: Phys. Chem. Chem. Phys., 2017,19, 3660-3669
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    Band gap opening in stanene induced by patterned B–N doping

    P. Garg, I. Choudhuri, A. Mahata and B. Pathak, Phys. Chem. Chem. Phys., 2017, 19, 3660
    DOI: 10.1039/C6CP07505C

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