Calculation of bulk and surface electronic properties of diamond-like semiconductors

• Published in: Collection of Czechoslovak chemical communications Vol. 49; no. 3; pp. 666 - 672
• Main Authors: GADIYAK, G. V, KARPUSHIN, A. A, MOROKOV, YU. N, TOMASEK, M
• Format: Journal Article
• Language: English
• Published: Praha Czechoslovak Academy of Sciences, Institute of Organic Chemistry and Biochemistry 1984
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Physics; Density of states; Semiconductor materials; Vacancy; Surface electron state; Theoretical study; Recursive method; Divacancy; Crystal face; Silicon; Step; Diamond structure
• ISSN: 0010-0765; 1212-6950
• DOI: 10.1135/cccc19840666

Local density of states (LDS) calculations have been performed by the recursion method for a model diamond-like semiconductor. LDS have been obtained for the following situations: the bulk, the vacancy and bivacancy in the bulk, the ideal (100) and (111) surfaces and the steps on these surfaces. Numerical results have been compared with experimental data for silicon. The calculated LDS show a one to one correspondence between the number of broken bonds on the investigated atom and the type of localized states near that atom. This supports the idea about the chemical nature of surface states, since the presence of steps on a strictly oriented surface leads to the appearance in the total density of surface states of additional peaks corresponding to another crystal surface.