Ab initio calculation of electronic charge mobility in metal–organic frameworks1. Issue 39 (21st October 2015)

• Record Type: Journal Article
• Authors: Musho, Terence; Wu, Nianqiang
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 39(2015)
• Page Start: 26160
• Page End: 26165
• Publication Date: 2015-10-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp03920g
• Languages: English
• ISSNs: 1463-9076

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgkgntvsx5" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />The electron mobility of a Zr-UiO-66 benzenedicarboxylate (BDC) metal-organic framework (MOF) with three functional designs was investigated using a DFT method in combination with a Boltzmann relaxation time approximation. The results provide evidence of strong control of the charge carrier mobility in functionalized MOFs through manipulation of the majority carrier population.</p> </abstract>