Micro and Nanostructures ( IF 3.1 ) Pub Date : 2021-05-21 , DOI: 10.1016/j.spmi.2021.106933 Rajesh C. Junghare , Ganesh C. Patil
In this work, comparative analysis of hydrogen(H), hydroxyl (OH), fluorine (F) and chlorine (Cl) edge passivated silicene nanoribbon (SiNR) field effect transistors (FETs) having nanoribbon width of 7 dimers along the armchair direction has been carried out. The ab-initio tight binding simulations of SiNR with different edge passivation uses the multi-scale approach which consists of density functional theory, Wannier function based tight binding and the non-equilibrium Green's Function formalism. It has been found that, the band gap of hydrogen passivated SiNR is comparatively larger than the other edge passivated SiNRs. To choose the optimum number of Wannier functions for tight binding approximations, the contribution of orbitals has also been analyzed. It has been found that, in transport characteristics of X-edge passivated SiNR FETs (X is H, F, Cl and OH), the H-edge passivated SiNR FET shows improved transfer characteristics in comparison to OH, Cl and F–edge passivated SiNR FETs.
中文翻译:
基于b-initio的Wannierized紧束缚技术研究边缘钝化扶手椅式硅纳米带场效应晶体管中的传输
在这项工作中,对氢(H),羟基(OH),氟胺(F)和氯(Cl)边缘钝化的硅纳米带(SiNR)场效应晶体管(FET)进行了比较分析,这些纳米带沿扶手椅方向的宽度为7个二聚体。进行了。具有不同边缘钝化的SiNR从头开始紧密结合模拟使用了多尺度方法,该方法包括密度泛函理论,基于Wannier函数的紧密结合和非平衡Green函数形式。已经发现,氢钝化的SiNR的带隙相对大于其他边缘钝化的SiNR。为选择紧密结合近似的Wannier函数的最佳数量,还分析了轨道的贡献。已经发现,