Garg Priyanka, Choudhuri Indrani, Mahata Arup, Pathak Biswarup
Discipline of Chemistry, Indian Institute of Technology (IIT) Indore, Indore, M.P. 453552, India.
Phys Chem Chem Phys. 2017 Feb 1;19(5):3660-3669. doi: 10.1039/c6cp07505c.
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.
锡烯是一种量子自旋霍尔绝缘体，是用于电子和光电器件的有前景的材料。进行密度泛函理论（DFT）计算以研究通过元素单掺杂（B、N）和共掺杂（B-N）在锡烯中打开带隙的情况。研究了不同图案化的B-N共掺杂以改变锡烯的电子性质。图案化的B-N共掺杂在锡烯中打开了带隙，并且其半导体性质在应变下持续存在。进行分子动力学（MD）模拟以确认这种掺杂系统的热稳定性。应力-应变研究表明，这种掺杂系统与纯锡烯一样稳定。我们的功函数计算表明，锡烯和掺杂锡烯的功函数比石墨烯低，因此是用于光催化剂和电子器件的有前景的材料。
