文章摘要
孙豆豆,苏文勇.单层黑磷和蓝磷扩展分子结的电子输运特性[J].材料导报,2018,32(12):2105-2111, 2128
单层黑磷和蓝磷扩展分子结的电子输运特性
Electron Transport Properties of Monolayer Black Phosphorus and Blue Phosphorus Molecular Junctions
  
DOI:10.11896/j.issn.1005-023X.2018.12.031
中文关键词: 黑磷 蓝磷 扩展分子结 电子输运 能隙
英文关键词: black phosphorus, blue phosphorus, extended molecular junction, electronic transport, energy gap
基金项目:国家自然科学基金(11374033)
作者单位E-mail
孙豆豆 北京理工大学物理学院,北京 100081 993517475@qq.com,suwy@bit.edu.cn 
苏文勇 北京理工大学物理学院,北京 100081 993517475@qq.com,suwy@bit.edu.cn 
摘要点击次数: 2003
全文下载次数: 0
中文摘要:
      本工作应用非平衡格林函数理论和密度泛函理论研究了二维材料单层黑磷扩展分子结和蓝磷扩展分子结的电子输运特性,以及在应力作用下能隙和伏安特性的变化特点。结果发现,两种扩展分子结在发生应变(拉伸和压缩)过程中,随着应变(拉伸和压缩)的增加,HOMO能量和LUMO能量逐步靠近,导致能隙逐渐降低,分别减小了0.67 eV和1.33 eV。能隙降低,同时导通轨道间隔和导通轨道迁移率也降低,导致伏安特性曲线中量子化台阶逐渐消失,出现了类似金属的I-V曲线特点。此外,单层黑磷扩展分子结在0.75~2.00 V范围内产生稳定电流,有望应用于电路中的稳流装置。
英文摘要:
      Nonequilibrium green function theory (NGFT) and density functional theory (DFT) were performed to investigate the electronic-transport properties and the effects of strain on energy gaps and current-voltage characteristics of 2D materials monolayer black phosphorus and blue phosphorus molecular junctions. We find that the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) close to each other with the increase of strain (tension or compression) gradually, which result in the energy gaps of black phosphorus and blue phosphorus molecular junctions decrease by 0.67 eV and 1.33 eV, respectively. The reduction of energy gap, the diminution of the interval of conduction orbits and the decrease of conduction orbital mobility cause the quantized steps of I-V curve disappear gradually, which leads to the emergence of the characteristic similar to metal in I-V curve. Moreover, the monolayer black phosphorus molecular junction produces a stable current in the range of 0.75—2.00 V, which is expected to act as the stabilizer of circuits.
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