Creat membership Creat membership
Sign in

Forgot password?

Confirm
  • Forgot password?
    Sign Up
  • Confirm
    Sign In
Creat membership Creat membership
Sign in

Forgot password?

Confirm
  • Forgot password?
    Sign Up
  • Confirm
    Sign In
Collection
For ¥0.57 per day, unlimited downloads CREATE MEMBERSHIP Download

toTop

If you have any feedback, Please follow the official account to submit feedback.

Turn on your phone and scan

home > search >

First principles study for band engineering of MoS2 monolayer with Mn doping

Author:
Han, Xiaoping  Amrane, Noureddine  Zhang, Zongsheng  Benkraouda, Maamar  


Journal:
SOLID STATE COMMUNICATIONS


Issue Date:
2020


Abstract(summary):

The electronic properties of MoS2 monolayer with various levels of Mn incorporation are investigated using the Heyd-Scuseria-Enrzerhof hybrid functional. Four Mn doping concentrations are considered: 2.78%, 6.25%, 11% and 25%. Results show that, with the increasing Mn doping, the Mn-induced intermediate band (IB) ranges from the localized to dispersive states, effectively acting as a stepping stone to help relay valence electrons to the conduction band. Simultaneously, the IB divides the band gap into narrower subgaps, inducing significant band-gap reduction. The combined effects of the IB widening and the band-gap narrowing engineer the band structure to extend the optical absorption of MoS2 monolayer into the long-wavelength region of solar irradiance. Detailed formation-energy calculations reveal a high favorability for Mn to substitute Mo in MoS2 monolayer under the Mo-poor condition. This work provides a fundamental guidance for broadening the functional applications of MoS2 monolayer in photocatalysis, photovoltaic cells and other photonic devices.


VIEW PDF

The preview is over

If you wish to continue, please create your membership or download this.

Create Membership

Similar Literature

Submit Feedback

This function is a member function, members do not limit the number of downloads