Garg Priyanka, Choudhuri Indrani, Pathak Biswarup
Discipline of Chemistry, Indian Institute of Technology (IIT) Indore, Indore, M.P. 453552, India.
Phys Chem Chem Phys. 2017 Nov 29;19(46):31325-31334. doi: 10.1039/c7cp06133a.
Density functional theory calculations are performed to investigate the gas sensing properties (NO, NO, NH and NO) of pure and doped (B@, N@, and B-N@) stanene. Dispersion corrected (DFT-D3) density functional calculations show that doping improves the interaction between stanene and gas molecules. The extent of interaction between the system and gas molecules is further studied through charge density difference (CDD), electrostatic potential (ESP) and Bader charge analysis. The electronic properties of pure stanene + gases are studied with and without the effect of spin-orbit coupling. Stanene + gas systems show the Rashba-type of spin-splitting under spin-orbit coupling (SOC), which is very promising for spintronic applications. Interestingly, the doped systems (B@-, N@-, and B-N@stanene) show higher selectivity and sensitivity toward gas molecules compared to pure stanene. Therefore, the B@-, N@-, and B-N@stanene systems are promising for semiconductor based gas sensors.
进行密度泛函理论计算以研究纯的和掺杂的（B@、N@和B-N@）锡烯的气敏特性（NO、NO、NH和NO）。色散校正（DFT-D3）密度泛函计算表明，掺杂改善了锡烯与气体分子之间的相互作用。通过电荷密度差（CDD）、静电势（ESP）和巴德电荷分析进一步研究了体系与气体分子之间的相互作用程度。研究了有无自旋轨道耦合效应时纯锡烯+气体的电子性质。锡烯+气体体系在自旋轨道耦合（SOC）下表现出Rashba型自旋分裂，这在自旋电子学应用中非常有前景。有趣的是，与纯锡烯相比，掺杂体系（B@-、N@-和B-N@锡烯）对气体分子表现出更高的选择性和灵敏度。因此，B@-、N@-和B-N@锡烯体系有望用于基于半导体的气体传感器。
