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Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry


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Hendon, C. H., Tiana, D., Vaid, T. P. and Walsh, A., 2013. Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry. Journal of Materials Chemistry C, 1 (1), pp. 95-100.

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Official URL:

http://dx.doi.org/10.1039/c2tc00108j

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Abstract

Optoelectric control of metal–organic frameworks would open up a new area of applications for hybrid materials. This article reports the calculated thermodynamic and electronic properties of a family of M3(C6X6) metal–organic frameworks (M = Mg, Ca, Zn, Cd, Hg, Ge, Sn, Pb; X = O, S, Se, Te). Herein, we present a systematic approach for studying families of hybrid compounds, and describe extended tunability of their electronic and enthalpic properties through compositional control. It was shown that the formation enthalpy is dictated by the stability of the ligand, and the band gap is tunable depending on both metal and chalcogenide selection. Five compounds were found to be candidate semiconductors as they combine thermodynamic stability with band gaps in the visible range of the electromagnetic spectrum.

Details

Item Type Articles
CreatorsHendon, C. H., Tiana, D., Vaid, T. P. and Walsh, A.
DOI10.1039/c2tc00108j
Related URLs
URLURL Type
http://www.scopus.com/inward/record.url?scp=84879977346&partnerID=8YFLogxKUNSPECIFIED
DepartmentsFaculty of Science > Chemistry
Research CentresCentre for Sustainable Chemical Technologies
RefereedYes
StatusPublished
ID Code33534

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