NDLI: First-Principles Study of Thermoelectric Properties of Covalent Organic Frameworks

Content Provider	Springer Nature Link
Author	Chumakov, Yurii Aksakal, Fatma Dimoglo, Anatholy Ata, Ali Palomares Sánchez, Salvador A.
Copyright Year	2016
Abstract	Covalent organic frameworks (COFs) are new emerging functional porous materials. Strong covalent bonds result in molecular building blocks that can be arranged in layered two-dimensional (2D) or three-dimensional (3D) periodic networks. However, to the best of our knowledge, there have been no reports on experimental and theoretical studies of thermoelectrical properties of COFs to date. Therefore, density functional theory (DFT) and the Boltzmann transport equation have been applied in this work to calculate the semiclassical transport coefficients for phthalocyanine (Pc)-based NiPc, NiPc-benzothiadiazole (BTDA), and Pc COFs. Owing to the well-ordered stacking of the phthalocyanine units and linkers in these compounds, charge-carrier transport is facilitated in the stacking direction. In all studied compounds, the highly directional character of π-orbitals provides band-structure engineering and produces a type of low-dimensional hole transport along the stacking direction. All studied compounds are indirect semiconductors. The low-dimensional transport of holes and the localized states in both valence and conduction bands prevent the electron–hole compensation effect in the Seebeck coefficients, correlating with the large Seebeck coefficients of the studied compounds. Insertion of the electron-deficient building block benzothiadiazole in the NiPc-BTDA COF leads to positive Seebeck coefficients along the a-, b-, and c-directions. The relaxation time was estimated in our investigations from DFT band-structure calculations and the experimentally defined mobility, leading to determination of the electrical conductivity and electronic contribution to the thermal conductivity, as well as figure of merit (ZT) estimation. Ni atom provided greater electrical conductivity along the c-direction in comparison with metal-free Pc COF, and NiPc COF showed the highest thermoelectric performance among the studied COFs.
Starting Page	3445
Ending Page	3452
Page Count	8
File Format	PDF
ISSN	03615235
Journal	Journal of Electronic Materials
Volume Number	45
Issue Number	7
e-ISSN	1543186X
Language	English
Publisher	Springer US
Publisher Date	2016-05-13
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Atomic-scale simulations density functional theory semiclassical Boltzmann transport theory thermoelectric materials covalent organic frameworks Optical and Electronic Materials Characterization and Evaluation of Materials Electronics and Microelectronics, Instrumentation Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Electronic, Optical and Magnetic Materials Condensed Matter Physics Electrical and Electronic Engineering

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