Peer-Reviewed Journal Details
Mandatory Fields
Hendon, CH;Tiana, D;Vaid, TP;Walsh, A
2013
January
Journal of Materials Chemistry C
Thermodynamic and electronic properties of tunable II-VI and IV-VI semiconductor based metal-organic frameworks from computational chemistry
Validated
Optional Fields
AB-INITIO HYBRID SEMICONDUCTOR ENERGIES BEHAVIOR NETWORK BINDING SOLIDS MOF-5 ROOM
1
95
100
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 M-3(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.
CAMBRIDGE
2050-7526
10.1039/c2tc00108j
Grant Details