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Indexed by:期刊论文

Date of Publication:2009-02-01

Journal:JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

Included Journals:SCIE、EI、Scopus

Volume:6

Issue:2,SI

Page Number:364-368

ISSN No.:1546-1955

Key Words:Molecular Dynamic Simulation; Amorphous Semiconductor; Coordination Number; Density of States

Abstract:The structure of the amorphous semiconductor Hg0.5Cd0.5Te (a-Cd0.5Hg0.5Te) is obtained by the first principle molecular dynamic simulation, based on the density function theory. It is found that the coordination number of the a-Cd0.5Hg0.5Te is mainly four or three, and the structure has a higher density of wrong bond due to the disorder both topologically and chemically. The physical origin of the density of states of a-Cd0.5Hg0.5Te is discussed and given in detail. Furthermore, it is shown that the disorders in a-Cd0.5Hg0.5Te have the effect on the distribution of the density of states. It can be concluded that the band edge mostly has the characteristic of p-like states.