177 citations · 189 across the 3 of their papers we have counts for
4 papers · 1 filter
Edge Effects on the Electronic Structures of Chemically Modified Armchair Graphene Nanoribbons
Hao Ren, Qunxiang Li, Haibin Su +3
In this paper, we apply the first-principle theory to explore how the electronic structures of armchair graphene nanoribbons (AGNRs) are affected by chemical modifications. The edg…
Strain Effect on Energy Gaps of Armchair Graphene Nanoribbons
Lian Sun, Qunxiang Li, Hao Ren +3
We report a first-principles study on electronic structures of the deformed armchair graphene nanoribbons (AGNRs). The variation of the energy gap of AGNRs as a function of uniaxia…
Tuning the electronic structures of armchair graphene nanoribbons through chemical edge modification: A theoretical study
Z. F. Wang, Qunxiang Li. Huaixiu Zheng, Hao Ren +3
We report combined first-principle and tight-binding (TB) calculations to simulate the effects of chemical edge modifications on structural and electronic properties. The C-C bond…
Electronic and magnetic properties of V-doped anatase TiO from first principles
Xiaosong Du, Qunxiang Li, Haibin Su +1
We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO. The DFT+U (Hubbard coefficient) approach predicts semiconducto…