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 >

Band gap engineering of ZnO via doping with manganese: effect of Mn clustering

Author:
Saal, Hilkka   Bredow, Thomas   Binnewies, Michael  


Journal:
Physical Chemistry Chemical Physics


Issue Date:
2009


Abstract(summary):

The effect of Mn doping on optical properties of zinc oxide ZnO has been studied theoretically. The dependence of the Mn concentration and distribution on the optical band gap was investigated at density-functional level applying a hybrid functional. Supercells of varying size were used to model different Mn concentrations. Possible point defects such as oxygen vacancies and zinc interstitials were taken into account. The thermodynamic stability of defect clustering in ZnO was studied. The magnetic coupling between the Mn ions was studied in dependence of the Mn-Mn distance and the distance to lattice defects. As a main result, we find that Mn clustering in the ZnO host lattice is energetically preferred, and leads to pronounced changes in the electronic structure. In agreement with previous theoretical studies we obtain antiferromagnetic ground states in the absence of point defects. The energy difference between ferromagnetic and antiferromagnetic coupling decreases if electron donating defects such as interstitial Zn are close to Mn ions. The strong dependence of the optical band gap from the Mn-Mn and Mn-defect distances is in line with earlier experiments.


Page:
3201


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