Charge carrier mobility of zigzag carbon nanotubes with monovacancy defects from a first-principle crystal orbital view. (18th May 2016)

• Record Type: Journal Article
• Authors: Ma, Yujia; Yin, Bing; Bai, Hongcun; Ding, Xin; Cao, Yu; Li, Qiang; Ji, Yongqaing
• Is Part Of: Materials research express. Volume 3:Number 5(2016)
• Publication Date: 2016-05-18
• Subjects: carbon nanotubes -- mobility -- carrier transport -- crystal orbital -- vacancy defect; Materials science -- Research -- Periodicals; Materials science -- Periodicals; 620.11
• DOI: 10.1088/2053-1591/3/5/055016
• Languages: English
• ISSNs: 2053-1591

Abstract

Abstract: This work presents first-principle investigations into the charge carrier mobility of carbon nanotubes containing monovacancy or related defects. The pristine and defective zigzag (10, 0) tubes were selected to explore the role of defects on the charge carrier mobility. It was found that the electron mobility of one defective structure was unexpectedly increased, while most others were decreased upon the appearance of the defect. To further understand the modification of the carrier mobility induced by monovacancy or related defects, crystal orbital analysis was performed. It was observed that the vacancy defect plays an important role in the case of both increased and decreased mobility. The unusual increased carrier mobility was mainly derived from the weaker acoustic scattering due to the modified wave-function induced by the defect. As for the decreased carrier mobilities, the heavier carrier determined by localized wave-functions, caused by the defects, is the most important factor.