Quick search Find article
Quick search
Find article

Theoretical studies of defect states in GaTe

Zs Rak1, S D Mahanti1,4, Krishna C Mandal2 and Nils C Fernelius3

Show affiliations


Using first principle electronic structure calculations within density functional theory and the supercell model, we have investigated the nature and formation energies of defect states associated with Ga and Te vacancies and Ge and Sn substitutional impurities in GaTe. We have also calculated the band structure of pure GaTe for comparison with systems with defects and also to find out the importance of spin–orbit interaction (SOI) on its band structure. We find that the top valence band at the Γ-point shifts up in energy by ~0.1 eV due to the mixing of Te px–py and pz bands, this splitting being considerably smaller than in atoms where it is ~0.8 eV. From an analysis of charge densities and band structures associated with the defect states, we find that most of them are strongly localized and lie deep in the band gap region. The calculated binding energy of the deep defect state and the ε(−1/−2) transition level associated with the Ga vacancy appears to be in good agreement with experiment. Formation energy calculations suggest that VGa is the preferred intrinsic defect in GaTe.


PACS

71.55.Ht Other nonmetals

71.20.Nr Semiconductor compounds

71.15.Nc Total energy and cohesive energy calculations

71.70.Ej Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

Subjects

Condensed matter: electrical, magnetic and optical

Semiconductors

Dates

Issue 1 (7 January 2009)

Received 29 July 2008, in final form 30 October 2008

Published 1 December 2008



  1. Theoretical studies of defect states in GaTe

    Zs Rak et al 2009 J. Phys.: Condens. Matter 21 015504

  2. Discrete-time modelling of musical instruments

    Vesa Välimäki et al 2006 Rep. Prog. Phys. 69 1

  3. 3D bit-oriented optical storage in photopolymers

    Susanna Orlic et al 2001 J. Opt. A: Pure Appl. Opt. 3 72

  4. Experimental studies on 1/f noise

    F N Hooge et al 1981 Rep. Prog. Phys. 44 479

Related review articles

What's this?
View review articles related to this research to gain an insight into the key trends in this subject area. Related review articles are selected based on PACS/MSC codes, and are no more than three years old.

  1. Structure of silicon/oxide and nitride/oxide interfaces

View by subject




Export








Please login to access our web services, or create an account if you don't yet have one.

You must have cookies enabled in your web browser to be able to login.

Username
Password

Forgotten your password? Get a new one here.