An article has been issued last month in the journal Theoretical Chemistry Accounts, discussing new insights into electrical bistability of organic films, in particular fluorescein dyes.
The title of the paper is “New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations” and the authors are two researchers of STMicroelectronics, Francesco Buonocore and Andrea di Matteo (Theoretical Chemistry Accounts 131, 1130 (2012)).
Abstract During recent years, several publications have investigated the electrical bistability of spin cast ﬁlms of halogenated ﬂuorescein dyes. In the present contribution,
we simulate the excited states of single ﬂuorescein dyes with time-dependent density functional theory (TD-DFT) and we analyzed the band structure of the corresponding
molecular crystals with DFT. More precisely, the molecules examined are ﬂuorescein, erythrosine B, and rose bengal. We consider the molecular crystals of ﬂuorescein
in salt and lactone forms as well as erythrosine B. Rose bengal showed high quantum yield of the triplet state and high electronic afﬁnity. Therefore, the rose bengal has very
strong oxidation properties and it is able to form electrically bistable thin oxide layer. The poor crystal order and small bandwidths of ﬂuorescein in salt form and erythrosine B indicated high resistivity for both crystals.
At the moment the paper is available for free download.
A discussion of the purpose of the work and the results gained is presented here in the Scientific Activity section of the site.