Comparison of electronic structures of doped ZnS and ZnO calculated by a first-principle pseudopotential method

• Published in: Journal of materials science. Materials in electronics Vol. 14; no. 3; pp. 149 - 156
• Main Authors: IMAI, Yoji, WATANABE, Akio, SHIMONO, Isao
• Format: Journal Article
• Language: English
• Published: Norwell, MA Springer 01.03.2003; Springer Nature B.V
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Conduction band; Density; Electron density of states and band structure of crystalline solids; Electron states; Electronics; Exact sciences and technology; Fermi surfaces; Impurities; Mathematical analysis; Methods of electronic structure calculations; Physics; Semiconductor compounds; Zinc oxide; Zinc sulfides; Band structure; Zinc sulfides; Electrical conductivity; Pseudopotential methods; Theoretical study; Binary compounds; Electronic density of states; Crystal doping; Zinc oxides; Electronic structure; Donors; Fermi level; Density functional method; Impurity states; Local density approximation
• ISSN: 0957-4522; 1573-482X
• DOI: 10.1023/A:1022301907161

Electronic band calculations of doped and undoped ZnO and ZnS have been done using density functional theory under the local density approximation so as to clarify the reason of the difference in behaviors of doped ZnO and ZnS. The reason why the electrical conductivity of ZnS is difficult to be increased by doping was discussed. In the case of doped ZnS, an impurity level was generated at deep position below the bottom of the conduction band of the host ZnS lattice and Fermi level was located at this impurity level. On the contrary, the shape of the density of states curve and the band structures of doped and undoped ZnO are alike with each other and the donor band is hybridized with the conduction band of the ZnO host material. This seems to result in contribution of doped electrons to electrical current in the case of doped ZnO.