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A Comprehensive Atomic Study of Carbon Nanotube Schottky Diode Using First Principles Approach

In this paper, Carbon nanotube (CNT) Schottky diodes are investigated from the atomic perspective using the first principles DFT-NEGF method. Two atomic models are built based on experimental setting. The atomic behaviors of the CNT Schottky diodes are explored through density of states and charge transfer of the atomic models. The electron transport properties of the CNT diodes are analyzed through transmission function, energy gap shifting and I-V characteristics.