Cookies ussage consent

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

I agree, do not show this message again.

Excitation-induced effects in selenium clusters: molecular-orbital analyses



  1. Department of Applied Physics, Graduate School of Engineering, Hokkaido University, Sapporo, Japan


Covalent chalcogenide glasses are known to exhibit unique features, including p-like conduction, midgap photoluminescence and photoinduced phenomena. To obtain fundamental insights into such characteristics, addition effects of an electron, hole and exciton to an Se8 ring and H-nSe-H (n ≤ 10) chains have been analyzed using an ab initio molecular-orbital calculation package GAMESS. The electron addition tends to expand or dismember the clusters, the hole compacts them, and the exciton produces distortions. In chain dimers, a hole enhances interchain interaction through π-type wavefunctions. These deformations accompany polaronic energy shifts, which are consistent with higher hole mobility and sub-midgap luminescence in amorphous and trigonal Se. When the deformed clusters are neutralized or deexcited, successive relaxation recovers initial structures, with a few exceptions that produce disordered clusters and intimate valence-alternation pairs, which may cause meta-stable photoinduced structura changes.


Selenium, Polaron, electronic properties, Photoinduced phenomena.

Submitted at: May 22, 2017
Accepted at: Oct. 10, 2017


K. TANAKA, Excitation-induced effects in selenium clusters: molecular-orbital analyses, Journal of Optoelectronics and Advanced Materials Vol. 19, Iss. 9-10, pp. 586-594 (2017)