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Title page for ETD etd-09222017-192823


Type of Document Dissertation
Author He, Shenglai
Author's Email Address Shenglai.he@vanderbilt.edu
URN etd-09222017-192823
Title Electron Transport on the Nanoscale
Degree PhD
Department Physics
Advisory Committee
Advisor Name Title
Kalman Varga Committee Chair
Greg Walker Committee Member
Sait Umar Committee Member
Yaqiong Xu Committee Member
Keywords
  • TDDFT
  • Electron transport
  • Nanoscale
  • Graphene nanoribbons
Date of Defense 2017-08-30
Availability unrestricted
Abstract
Novel nano electronic devices are necessary in order to continue the advancement of computational power of microprocessors in the next decades. On the theory side, it is an open boundary system and usually modeled as a device region connected to semi-infinite electrodes. The general task is to calculate the transport properties and the most common approach is based on the Landauer formalism combined with density functional theory (DFT). However, DFT is strictly a ground state theory. The transport problem is a dynamic process and usually involves excited states. Therefore, Time-dependent DFT (TDDFT) is a more suitable method to describe the transport property. In addition, as devices get ever smaller, approaching nano scale, the study of spatial dependency of electron transport is important, as it unveils the electron pathway through the structure and can help us better understand the overall transport properties. In this dissertation, we use TDDFT to investigate the local electron transport in nanomaterials

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