期刊论文

Zhang, Z. H.

英文

Organic Electronics

1566-1199

2015

18

135-142

10.1016/j.orgel.2015.01.013

This work was supported by the National Natural Science Foundation of China (Grant Nos. 61371065 , 61101009 , 61201080 , and 51302022 ), the Construct Program of the Key Discipline in Hunan Province , Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province , the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 12A001 ), and Hunan Provincial Natural Science Foundation of China (Project No. 14JJ2076).

本校为第一且通讯机构

Based on the first-principles method, the electronic structures and transport properties of armchair graphene nanoribbons (AGNRs) with ordered doping of B atoms or N atoms or BN molecules are studied systematically. It shows that the AGNRs may be a metal or a semiconductor depending on B or N atom-doping positions, and the calculated atom-projected density of states (atom-PDOS) indicates that B or N impurity atoms can induce the new lowest conduction band (LCB) or the highest valence band (HVB). More interestingly, as compared with the intrinsi...