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 language | English (US) |
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Pages (from-to) | 3660-3669 |
Number of pages | 10 |
Journal | Physical Chemistry Chemical Physics |
Volume | 19 |
Issue number | 5 |
DOIs | |
State | Published - 2017 |
Externally published | Yes |
Bibliographical note
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