Surface Charge Transfer Doping of Monolayer Phosphorene via Molecular Adsorption
Surface Charge Transfer Doping of Monolayer Phosphorene via Molecular Adsorption
复制标题
通过分子吸附进行单层磷烯的表面电荷转移掺杂
DOI：
10.1021/acs.jpclett.5b01920
复制
发表时间：
2015-12-03
影响因子：
5.7
通讯作者：
Jie, Jiansheng
中科院分区：
文献类型：
--
作者：
He, Yuanyuan;Xia, Feifei;Jie, Jiansheng
单层磷烯由于其特殊的电子、光学和结构性质引起了人们的广泛关注。合理地调节单层磷烯的电输运特性是其在电子和光电子器件中应用的关键。本文利用密度泛函理论结合非平衡格林函数理论，研究了亲电分子2，3，5，6-tetrafluoro-7，7，8，8-tetracyanoquinodimethane(F4TCNQ)、NO_2和MoO_3表面电荷转移掺杂的单层磷烯的电子输运行为。F4TCNQ在提高单层磷烯的p型电导方面表现出最佳的性能。静态电子性质表明，这种增强来源于吸附分子与磷层之间的电荷转移。动态输运行为表明，由于分子的吸附，在宿主单层磷烯中产生了额外的空穴输运通道。我们的工作揭示了表面电荷转移掺杂在调节单层磷烯电子性质方面的巨大潜力，对其在高性能器件中的应用具有重要意义。
Monolayer phosphorene has attracted much attention owing to its extraordinary electronic, optical, and structural properties. Rationally tuning the electrical transport characteristics of monolayer phosphorene is essential to its applications in electronic and optoelectronic devices. Herein, we study the electronic transport behaviors of monolayer phosphorene with surface charge transfer doping of electrophilic molecules, including 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), NO2, and MoO3, using density functional theory combined with the nonequilibrium Green's function formalism. F4TCNQ shows optimal performance in enhancing the p-type conductance of monolayer phosphorene. Static electronic properties indicate that the enhancement is originated from the charge transfer between adsorbed molecule and phosphorene layer. Dynamic transport behaviors demonstrate that additional channels for hole transport in host monolayer phosphorene were generated upon the adsorption of molecule. Our work unveils the great potential of surface charge transfer doping in tuning the electronic properties of monolayer phosphorene and is of significance to its application in high-performance devices.