Thermopower of Molecular Junctions: An ab Initio Study

被引：91

作者：

Ke, San-Huang ^{[1
]}

Yang, Meitao ^{[1
,4
]}

Curtarolo, Stefano ^{[2
,3
,4
]}

Baranger, Harold U. ^{[3
,4
]}

机构：

[1] Duke Univ, Dept Chem, Durham, NC 27708 USA

[2] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[3] Duke Univ, Dept Phys, Durham, NC 27708 USA

[4] Duke Univ, Ctr Theoret & Math Sci, Durham, NC 27708 USA

来源：

NANO LETTERS | 2009年 / 9卷 / 03期

关键词：

THERMOELECTRIC-MATERIALS; ELECTRONIC DEVICES; TRANSPORT;

D O I：

10.1021/nl8031229

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular nanojunctions may support efficient thermoelectric conversion through enhanced thermopower. Recently, this quantity has been measured for several conjugated molecular nanoJunctions with gold electrodes. Considering the wide variety of possible metal/molecule systems-almost none of which have been studied-it seems highly desirable to be able to calculate the thermopower of Junctions with reasonable accuracy slid high efficiency. To address this task, we demonstrate an effective approach based on the single particle green function (SPGF) method combined with density functional theory (DFT) using B3LYP and PBE0 energy functionals. Systematic good agreement between theory and experiment Is obtained; indeed, much better agreement is found here than for comparable calculations of the conductance.

引用

页码：1011 / 1014

页数：4

共 41 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].