Charge Doping Induced Lattice Distortion in Transition Metal Dichalcogenides Monolayers
Tao He1*, Mei-Yin Chou1
1Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
* presenting author:Tao He, email:tohonano@gmail.com
Transition-metal dichalcogenides (TMDs) nanostructures have been attracting research attentions because of the intrinsic finite band gap in a 2D ultra-thin structure. Large-scale preparation of 2D TMDs have also been realized in experiments. Moreover, in a real environment, TMDs can be charged by metal doping or back gate, which induces phase transitions in many TMDs. Here we report our First-principles study on charged TMDs monolayers (MoS2, MoSe2, and WSe2). We found a lattice distortion and a band gap narrowing which originated from new bonding states between TM atoms under the electron doping condition. It presents a new way to manipulate the geometry and electronic properties in 2D TMDs by charge doping.


Keywords: First-principles, Transition-metal dichalcogenides, Phase transition