Open AccessElectronic transport properties of oligophenyleneethynylene molecular junctions in alkaline and acid solutions
Author(s) -
Lin Xiao-Na,
Zhang Guang-Ping,
Jing Ren,
Xiaohui Yuan,
Guojie Hu
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.068502
Subject(s) - rectification , conductance , protonation , non equilibrium thermodynamics , deprotonation , density functional theory , materials science , carboxylic acid , chemical physics , function (biology) , work (physics) , boundary (topology) , computational chemistry , chemistry , physics , condensed matter physics , thermodynamics , organic chemistry , polymer chemistry , ion , mathematical analysis , power (physics) , mathematics , evolutionary biology , biology
Using nonequilibrium Green’s function method combined with density functional theory, we theoretically investigate the influences of alkaline and acid solutions on electronic transport properties in oligophenyleneethynylene molecular junctions with amino and carboxylic groups. The numerical results show that comparing with the case of neutral state, the conductance of the molecular junction is double improved and the rectifying direction is inverted when carboxylic group is deprotonated in the alkaline environment. On the other hand, the rectification ratio is enhanced trebly and the rectifying direction is inverted similarly when amino group is protonated in the acid environment. This theoretical work presents a chemically controllable method of manipulating conductance and rectification of molecular junctions.