| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Derivative of Electron Density in Non-Equilibrium Green's Function Technique and Its Application to Boost Performance of Convergence |
| YUAN Ze, CHEN Zhi-Dong, ZHANG Jin-Yu, HE Yu, ZHANG Ming, YU Zhi-Ping |
| Institute of Microelectronics, Tsinghua University, Beijing 100084 |
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| Cite this article: |
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YUAN Ze, CHEN Zhi-Dong, ZHANG Jin-Yu et al 2009 Chin. Phys. Lett. 26 117203 |
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Abstract The non-equilibrium Green's function (NEGF) technique provides a solid foundation for the development of quantum mechanical simulators. However, the convergence is always of great concern. We present a general analytical formalism to acquire the accurate derivative of electron density with respect to electrical potential in the framework of NEGF. This formalism not only provides physical insight on non-local quantum phenomena in device
simulation, but also can be used to set up a new scheme in solving the Poisson equation to boost the performance of convergence when the NEGF and Poisson equations are solved self-consistently. This method is illustrated by a simple one-dimensional example of an N++N+N++ resistor. The total simulation time and iteration number are largely reduced.
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| Keywords:
72.10.-d
73.63.-b
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Received: 20 October 2008
Published: 30 October 2009
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| PACS: |
72.10.-d
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(Theory of electronic transport; scattering mechanisms)
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73.63.-b
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(Electronic transport in nanoscale materials and structures)
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