ELECTRONIC BAND STRUCTURE OF THE ORDERED Zn0.5Cd0.5Se ALLOY CALCULATED BY THE SEMI-EMPIRICAL TIGHT-BINDING METHOD CONSIDERING SECOND-NEAREST NEIGHBOR

• Main Author: Juan Carlos Salcedo-Reyes
• Format: Article
• Language: English
• Published: Pontificia Universidad Javeriana 2008-09-01
• Series: Universitas Scientiarum
• Subjects: band gap narrowing; electronic band structure; ordered alloys; Semi-empirical thigh binding method; ZnCdSe alloy
• Online Access: http://revistas.javeriana.edu.co/index.php/scientarium/article/view/1423/885

Usually, semiconductor ternary alloys are studied via a pseudo-binary approach in which the semiconductoris described like a crystalline array were the cation/anion sub-lattice consist of a random distribution of thecationic/anionic atoms. However, in the case of reported III-V and II-VI artificial structures, in which anordering of either the cations or the anions of the respective fcc sub-lattice is involved, a pseudo-binaryapproach can no longer be employed, an atomistic point of view, which takes into account the localstructure, must be used to study the electronic and optical properties of these artificial semiconductoralloys. In particular, the ordered Zn0.5Cd0.5Se alloy has to be described as a crystal with the simple-tetragonalBravais lattice with a composition equal to the zincblende random ternary alloy. The change of symmetryproperties of the tetragonal alloy, in relation to the cubic alloy, results mainly in two effects: i) reduction ofthe banned gap, and ii) crystal field cleavage of the valence band maximum. In this work, the electronicband structure of the ordered Zn0.5Cd0.5Se alloy is calculated using a second nearest neighbor semi-empiricaltight binding method. Also, it is compared with the electronic band structure obtained by FP-LAPW (fullpotentiallinearized augmented-plane wave) method.