화학공학소재연구정보센터
Applied Surface Science, Vol.426, 1256-1262, 2017
Edge modulation of electronics and transport properties of cliff-edge phosphorene nanoribbons
Based on the first-principles calculations, we study the electronic structures and transport properties of cliff-like edge phosphorene nanoribbons (CPNRs), considering different types of edge passivation. The band structures of bare CPNRs possess the metallic features; while hydrogen (H), fluorine (F), chlorine (Cl) and oxygen (O) atoms-passivated CPNRs are semiconductor materials, and the band gap values mono-tonically decrease when the ribbon width increases. Moreover, the H and F-passivated CPNRs exhibit the direct band gap characteristics, while the Cl and O-passivated cases show the features of indirect band gap. In addition, the edge passivated CPNRs are more energetically stable than bare edge case. Mean while, our results also show that the transport properties of the CPNRs can be obviously influenced by the different edge passivation. (C) 2017 Published by Elsevier B.V