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

toTop

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

Turn on your phone and scan

home > search >

First principles studies of band structure and electronic properties of ZnSe

Author:
Adetunji, B. I.  Adebambo, P. O.  Adebayo, G. A.  


Journal:
JOURNAL OF ALLOYS AND COMPOUNDS


Issue Date:
2012


Abstract(summary):

The structural and electronic properties of semiconductor ZnSe are investigated by performing first principles calculations using density functional theory (DFT). The exchange correlation potentials were treated within the local density approximation (LDA) and the generalized gradient approximation (GGA) with the quantum espresso package. We calculate the density of state (DOS), projected density of state (PDOS), phonon dispersion frequencies and the electron charge density. Also, the bulk modulus and its pressure derivatives are determined. Where available, the calculated quantities are compared with known results. The electronic band structure revealed an occurrence of a 2.72 eV band gap, while the density of state shows split peak at -2eV and a minor peak split between 8 and 11 eV. We show that from the gamma points, along the high symmetries Gamma -> X and Gamma -> L directions, there are four dispersion (OL, OT, AL and AT) mode curves which later split into six modes along the Gamma -> X (2OL, OT, 2AT, and AL), L -> X (2OT, OL, 2AT, and AL), X -> W (2OL, OT, 2AT, and AL) and W -> L (2OT, OL, 2AT, and AL) directions. These modes splitting correspond to optical longitudinal mode, optical transverse mode, acoustic longitudinal mode and acoustic transverse mode. (C) 2011 Elsevier B. V. All rights reserved.


Page:
294---299


Similar Literature

Submit Feedback

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