Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5447825 | Materials Chemistry and Physics | 2017 | 16 Pages |
Abstract
The structural and electronic properties of wurtzite TlxIn1âxN materials have been investigated from first principles within the density functional theory (DFT). Band structures were obtained with the modified Becke-Johnson (MBJLDA) approach. A narrow band gap of 63Â meV, induced by a strong spin-orbit coupling, is predicted in the hypothetical thallium nitride. The band gap inversion in TlN suggests that this compound is a promising candidate for a topological insulator. The lattice parameters of TlxIn1âxN alloys exhibit a linear behavior as a function of a Tl content x. An incorporation of Tl atoms in these systems leads also to a linear decrease of a band gap. For x>0.3 a very narrow energy gap, analogous to that of the pure TlN, is revealed. The band gap reduction of 26 meV/%Tl is comparable in value to those reported in the literature for dilute Bi-doped GaSb and InSb. The Tl-doped InN systems are promising materials for infrared optoelectronic devices.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
M.J. Winiarski,