会议论文详细信息
Progress in Non-equilibrium Green's Functions
General Retarded Contact Self-energies in and beyond the Non-equilibrium Green's Functions Method
Kubis, Tillmann^1 ; He, Yu^1 ; Andrawis, Robert^1 ; Klimeck, Gerhard^1
Network for Computational Nanotechnology, Purdue University, IN
47907, United States^1
关键词: Complex absorbing potentials;    Lead structure;    Non-equilibrium Green's function;    Self energy;    Semi-infinite leads;   
Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/696/1/012019/pdf
DOI  :  10.1088/1742-6596/696/1/012019
来源: IOP
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【 摘 要 】

Retarded contact self-energies in the framework of nonequilibrium Green's functions allow to model the impact of lead structures on the device without explicitly including the leads in the actual device calculation. Most of the contact self-energy algorithms are limited to homogeneous or periodic, semi-infinite lead structures. In this work, the complex absorbing potential method is extended to solve retarded contact self-energies for arbitrary lead structures, including irregular and randomly disordered leads. This method is verified for regular leads against common approaches and on physically equivalent, but numerically different irregular leads. Transmission results on randomly alloyed In0.5Ga0.5As structures show the importance of disorder in the leads. The concept of retarded contact self-energies is expanded to model passivation of atomically resolved surfaces without explicitly increasing the device's Hamiltonian.

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