TY - JOUR
T1 - Evidence for valence alternation, and a new structural model of amorphous selenium
AU - Zhang, Xiaodong
AU - Drabold, D. A.
N1 - Funding Information:
We would like to thank Dr D. Hohl for providing us with their structural model. We further thank Professor Ron Cappelletti and Dr Ming Yu for helpful discussions. This work was performed in part under the auspices of the US NSF under Grant No. DMR 96-18789 and DMR 96-04921.
PY - 1998/11/2
Y1 - 1998/11/2
N2 - A molecular-dynamics simulation has been carried out for amorphous selenium. The simulation used 64 atoms in a constant volume simple cubic cell. The pair correlation function, g(r), and structure factor, S(Q), were computed and compared with experimental and previous theoretical studies. The average coordination number is exactly 2. Only one defect, an intimate valence alternation pair type defect was produced. The electronic density of states and the localization of the electronic state also manifest some properties of valence alternation pair defect type. The results give new evidence for valence alternation in a-Se.
AB - A molecular-dynamics simulation has been carried out for amorphous selenium. The simulation used 64 atoms in a constant volume simple cubic cell. The pair correlation function, g(r), and structure factor, S(Q), were computed and compared with experimental and previous theoretical studies. The average coordination number is exactly 2. Only one defect, an intimate valence alternation pair type defect was produced. The electronic density of states and the localization of the electronic state also manifest some properties of valence alternation pair defect type. The results give new evidence for valence alternation in a-Se.
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U2 - 10.1016/S0022-3093(98)00807-2
DO - 10.1016/S0022-3093(98)00807-2
M3 - Article
AN - SCOPUS:0032476427
SN - 0022-3093
VL - 241
SP - 195
EP - 199
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
IS - 2-3
ER -