材料科学
电子结构
悬空债券
锯齿波
扩展Hückel方法
石墨烯
电子
价电子
凝聚态物理
结晶学
化学物理
原子物理学
作者
Tran Yen Mi,Huynh Anh Huy,Nguyen Thanh Tien
标识
DOI:10.1016/j.mtcomm.2022.103912
摘要
A comparison study of the structural, electronic and electronic transport properties of the three proposed sawtooth edge nanoribbon materials based on Penta-graphene, p-P 2 C and p-SiC 2 , i.e. PG-SS, p-P 2 C-SS and p-SiC 2 -SS is done. While these systems are the same in sawtooth-edges with dangling bond atoms neutralized by H ones, in atomic lines number and their precursor models pose P-421m symmetry, their geometry structures differ mainly at boundaries and their buckles are increased compared with the corresponding precursor structures because of the quantum confinement effect. Both the electronic and electronic transport properties of these systems depend strongly on the sp 2 -hybridized atoms. In particular, we find out their special electronic characteristic is that conduction band minimum states are mainly contributed by sp 2 -hybridized atoms not located at edges. Moreover, in the case of electronic transport properties, we strongly believe that the more valence electrons are concentrated at atoms, the lower the transmission of these systems decreases, especially for sp 2 -hybridized atoms. • The structural, electronic and transport properties of the three sawtooth edge nanoribbons based on PG, p-P 2 C and p-SiC 2 are comparable studied. • Their edges and buckling differ with precursor structures, leading to different electronic properties. • Both the electronic and electronic transport properties of these systems depend strongly on the sp 2 -hybridized atoms. • The more valence electrons are concentrated at atoms, the lower the transmission of these systems decreases, especially for sp 2 -hybridized atoms.
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