• 文献标题:   Effect of phosphorus doping positions on electronic transport properties in the sawtooth penta-graphene nanoribbon: First-principles insights
  • 文献类型:   Article
  • 作  者:   PHUC VT, THAO PTB, AHUJA R, TIEN NT
  • 作者关键词:   firstprinciple, pentagraphene nanoribbon, currentvoltage feature, dopant site
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.ssc.2022.114859
  • 出版年:   2022

▎ 摘  要

The electronic structure and transport properties of sawtooth penta-graphene nanoribbon (SSPGNR) are systematically studied via doping phosphorus and varying the dopant positions. First-principles calculations based on the density functional theory in combination with nonequilibrium Green's functions are utilized. It is found that the semiconducting-metallic phase transition occurs due to heavy doping. The electronic occupation at Fermi level correspondingly varies with the dopant sites. The most dispersing bands are observed for two doped SSPGNRs, which represents the noticeable carrier contribution to the current. Depending on the type of carbon hybridization (sp(3 )or sp(2)) at doping sites, the overall pictures for current of remaining ribbons are classified into three categories: fluctuation, parabola-like and Ohm-like. The huge difference revealed by doping arises from different coupling between phosphorus atoms and the neighboring sp3/sp2 hybridized carbon ones, which is indicated by various spatial Bloch-states distributions. Our finding offers abilities to alter electric current-voltage features in PGNR-based electronic devices.