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

Christopher H. Hendon, Davide Tiana, Thomas P. Vaid, Aron Walsh

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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.
LanguageEnglish
Pages95-100
Number of pages6
JournalJournal of Materials Chemistry C
Volume1
Issue number1
Early online date24 Oct 2012
DOIs
StatusPublished - 1 Jan 2013

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Computational chemistry
Electronic properties
Thermodynamic properties
Metals
Energy gap
Hybrid materials
Enthalpy
Thermodynamic stability
Ligands
Semiconductor materials
IV-VI semiconductors

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Thermodynamic and electronic properties of tunable II–VI and IV–VI semiconductor based metal–organic frameworks from computational chemistry. / Hendon, Christopher H.; Tiana, Davide; Vaid, Thomas P.; Walsh, Aron.

In: Journal of Materials Chemistry C, Vol. 1, No. 1, 01.01.2013, p. 95-100.

Research output: Contribution to journalArticle

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