Journal of Physical Studies 4(3), 270–273 (2000) DOI: https://doi.org/10.30970/jps.04.270 QUANTUM MECHANICAL CALCULATIONS OF ELECTRONIC STRUCTURES OF MULTIPLE SPHALERITE CLUSTERS V. I. Pokhmurskii1, V. I. Kopylets1, S. A. Kornii1, O. M. Janchuk2, G. A. Biletska3 1Karpenko Physico-Mechanical Institute of the National Academy of Sciences of Ukraine 5 Naukova Str., Lviv, UA-79601, Ukraine 2Volyn State University, 13 Volia Pr., Lutsk, 43025, Ukraine 3Technological University ‟Podillia", 5 Instytuts'ka Str., Khmelnytskyi, UA-29000, Ukraine

Atomic charges and energy levels of ZnS, ZnSe, CdS and CdSe multiple clusters were calculated by the Extended Huckel method for real structures of the semi-conductors. The variation of their electronic properties has been depicted in the dependence of single cluster separations. CdSe is more sensitive to such separations than ZnS and CdS. Orbital energy levels showed a significant dependence on cluster coupling at a distance comparable with the individual cluster size. Charge distributions in far regions did not give any variations with the intercluster distance alteration in contrast to little disturbatioins of charges in face-to-face coupled atoms, especially in chalcogenes.

PACS number(s): 31.25.Qm, 36.40.-c

ps pdf