报告题目Title：STABILITY AND ELECTRONIC PROPERTIES OF LOW-DIMENSIONAL NANOSTRUCTURES (低维纳米材料的稳定性和电子学特性)
报 告 人Speaker：Jie Guan (Michigan State University)
报告时间Time：2017年2月28日 (周二) 16:00
报告地点Venue：校本部E106 （永利量子与分子结构国际中心SHU ICQMS）
摘要：Based on ab initio density functional calculations, two new stable structural phases of layered phosphorus besides the layered α-P (black) and β-P (blue) phosphorus allotropes are proposed. A metal-insulator transition caused by inlayer strain or changing the number of layers is found in the new γ-P phase. An unforeseen benefit is the possibility to connect different structural phases at no energy cost, which further leads to a paradigm of constructing very stable, faceted phosphorus nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Besides the layered phosphorus structures, previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer are proposed. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding found in black P, display different electronic properties including metallic, semi-metallic with an anisotropic Dirac cone, and direct-gap semiconductors with their gap tunable by in-layer strain.
