Theoretical study of deep-defect states in bulk PbTe and in thin films

Authors

Khang Hoang, Michigan State University
S. D. Mahanti, Michigan State University
Puru Jena, Virginia Commonwealth UniversityFollow

Document Type

Article

Original Publication Date

2007

Journal/Book/Conference Title

Physical Review B

Volume

76

Issue

11

DOI of Original Publication

10.1103/PhysRevB.76.115432

Comments

Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.76.115432

Date of Submission

April 2015

Abstract

The nature of neutral defect states in PbTe, a narrow band-gap semiconductor, has been studied using density functional theory and supercell models. We find that the defect states associated with different substitutional impurities and native point defects found in bulk PbTe are preserved in the film geometry, but get modified as one goes from the surface to the subsurface layers and then to the bulklike layers. These modifications, which usually occur in the neighborhood of the band gap, will impact the transport properties of the films. Energetic studies of different impurities and native defects embedded in bulk PbTe and in different layers of PbTe films show different energy landscapes, depending on the nature of the defects. This has important implications in doping mechanism and the distribution of the defects in bulk PbTe with grain boundaries and in PbTe nanostructures. Available experimental data are discussed in the light of our theoretical results. Our results in pure PbTe(001) films are consistent with earlier works and with experiment.

Rights

Hoang, K., Mahanti, S. D., Jena, P. Theoretical study of deep-defect states in bulk PbTe and in thin films. Physical Review B, 76, 115432 (2007). Copyright © 2007 American Physical Society.

Is Part Of

VCU Physics Publications