Thermoelectric Properties of 2D Ni3(hitp)2 and 3D Cu3(btc)2 MOFs: First-Principles Studies

被引：8

作者：

He, Yuping ^{[1
]}

Talin, A. Alec ^{[1
]}

Allendorf, Mark D. ^{[1
]}

机构：

[1] Sandia Natl Labs, Livermore, CA 94551 USA

来源：

ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY | 2017年 / 6卷 / 12期

关键词：

METAL-ORGANIC FRAMEWORKS; THERMAL-CONDUCTIVITY; SEEBECK COEFFICIENT; CHARGE MOBILITY; ENERGY; PERFORMANCE; ADSORPTION; CHEMISTRY; SOLIDS;

D O I：

10.1149/2.0401712jss

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Metal organic frameworks (MOFs) have recently attracted great attention for the thermoelectric (TE) applications, owing to their intrinsic low thermal conductivity, but their TE efficiencies are still low due to the poor electronic transport properties. Various synthetic strategies have been designed to optimize the electronic properties of MOFs. Using a series of first-principles calculations and band theory, we explore two effects on the TE transport properties: 1) structural topology and 2) redox matching between the metal and coordinated atoms. The results provide fundamental guidance for optimizing electronic charge transport of existingMOFs, and for designing yet-to-be-discovered conductive MOFs for thermoelectric applications. (c) 2017 The Electrochemical Society.

引用

页码：N236 / N242

页数：7

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[41] High-precision finite-size scaling analysis of the quantum-critical point of S=1/2 Heisenberg antiferromagnetic bilayers -: art. no. 014431 [J].