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Electronic band gaps of diamond nanowires

2003; American Physical Society; Volume: 68; Issue: 23 Linguagem: Inglês

10.1103/physrevb.68.235407

1095-3795

Amanda S. Barnard, Salvy P. Russo, Ian K. Snook,

Electronic and Structural Properties of Oxides

Recent advances in the fabrication and characterization of semiconductor and metallic nanowires are proving very successful in meeting the high expectations of nanotechnologists. Although diamond has been found to possess remarkable electronic and chemical properties, development of diamond nanowires has been slow. Successes in this are expected to increase, making a description of the electronic properties of diamond nanowires of significant importance. In an attempt to predict the electronic properties of diamond nanowires, we have used ab initio techniques to calculate the electronic density of states of stable diamond nanowires, with cubic and dodecahedral surface facets. Our results indicate that the energy band gap of diamond nanowires is significantly reduced, due to the contributions from occupied and unoccupied surface states. This reduction is shown to be dependent on the nanowire diameter, surface morphology, and surface hydrogenation.