Issue 1, 2013

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

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.

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

Article information

Article type
Paper
Submitted
03 sen 2012
Accepted
11 okt 2012
First published
24 okt 2012

J. Mater. Chem. C, 2013,1, 95-100

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

C. H. Hendon, D. Tiana, T. P. Vaid and A. Walsh, J. Mater. Chem. C, 2013, 1, 95 DOI: 10.1039/C2TC00108J

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