Kaur Rupan Preet, Sawhney Ravinder Singh, Engles Derick
Department of Electronics Technology, Guru Nanak Dev University, Amritsar, India.
J Mol Graph Model. 2017 Aug;75:199-208. doi: 10.1016/j.jmgm.2017.05.020. Epub 2017 May 26.
The transport properties of beryllium doped anthracene molecular junction are investigated using density functional non-equillibrium Green's function method. The equilibrium conductance of anthracene Metal-molecule-Metal (MmM) junction increases by approximately 77% by adding beryllium impurity to it. The electronic transport characteristics under both zero bias as well as finite bias are explored of such molecular junction. We observe novel attributes such as molecular rectification and NDR behavior for the molecular junction under consideration. It is found that the doping effect of Be- atom significantly changes the transport properties of aromatic molecular junction. Our findings shed light on the electron transport metrics that affect the conductance of MmM junctions within appreciable transmission limits. We firmly believe that the results deduced in this paper can be generalized for other aromatic molecular junctions as well.
采用密度泛函非平衡格林函数方法研究了铍掺杂蒽分子结的输运性质。通过向蒽金属 - 分子 - 金属（MmM）结中添加铍杂质，其平衡电导增加了约77%。研究了这种分子结在零偏压和有限偏压下的电子输运特性。我们观察到所研究的分子结具有诸如分子整流和负微分电阻行为等新颖特性。发现铍原子的掺杂效应显著改变了芳香族分子结的输运性质。我们的研究结果揭示了在可观的传输极限内影响MmM结电导的电子输运指标。我们坚信本文推导的结果也可以推广到其他芳香族分子结。
