期刊
NANOTECHNOLOGY
卷 31, 期 27, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-6528/ab7fd0
关键词
article preparation; IOP journals Submitted to
资金
- CAPES
- CNPq [301648/2017-4, 421227/2018-4, 2535/2017-1, 437182/2018-5]
- FAPES/CNPq [05/2017]
- LNCC (SCAFMat2), CENAPAD-SP
- FAPERJ [E-26/010. 101126/2018, E-26/202.699/2019]
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior-Brasil (CAPES) [001]
Tuning the properties of black phosphorene such as structural, electronic and transport are explored via substitutional C-doping. We employed density functional theory calculations in combination with the non-equilibrium Green's function for modeling the systems. Our results revealed that substitutional C-doped phosphorene is energetically favorable and ruled by the exothermic process. We also found that C-doping induces a change of the electric properties, such as a semiconductor-to-metal transition for the most lower concentration and zig-zag C-wire. Furthermore, for an armchair C-wire at the highest concentration, the semiconductor character is kept, meanwhile direct-to-indirect transitions are observed in the band gap nature. The band structures show that there exists a dependence of the electronic charge transport with the directional character of the C-doped configuration. The findings demonstrate that the directional doping could play a key role for the conductance of a 2D platform.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据