Issue 39, 2013
From the journal:

Journal of Materials Chemistry A

Evidence of an interlayer charge transfer route in BiCu1−xSeO†

Wei Xu,*a   Yong Liu,*b   Li-Dong Zhao,c   Pengfei An,a   Yuan-Hua Lin,d   Augusto Marcellief  and  Ziyu Wuaf  

* Corresponding authors

a Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, P.R. China
E-mail: xuw@mail.ihep.ac.cn

b Laboratory of Structural Steel, Functional Materials and Heat Treatment Processing Technology, Beijing Institute of Aeronautical Materials, Beijing 100095, P.R. China
E-mail: liuy431@gmail.com

c Department of Chemistry, Northwestern University, Evanston, IL 60208, USA

d State Key Laboratory of New Ceramics and Fine Processing, Department of Materials Science and Engineering, Tsinghua University, Beijing, P.R. China

e INFN -Laboratori Nazionali di Frascati, Via E. Fermi 40, 00044 Frascati, Rome, Italy

f National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, P.R. China

Abstract

The introduction of copper vacancies in BiCuSeO makes it a promising thermoelectric material in the intermediate temperature range. To clarify mechanisms associated with charge and heat transport in this layered compound, we present calculations of the electronic structures of both the ground and excited states by combining density functional theory (DFT) and X-ray Absorption Near-Edge Spectroscopy (XANES). As copper vacancies are introduced into the structure, the DFT calculations point out dramatic changes to its electronic structure, in agreement with the XANES measurements and theoretical simulations. To understand the enhancement of the transport properties, the charge transfer, the projected density of states and the electronic configurations of the copper-deficient BiCu1−xSeO system have been calculated. The Data point out that Cu vacancies may significantly enhance the charge transfer among the Bi and Se atoms, leaving Cu and O atoms unaffected. The results provide clear evidence for an interlayer charge transfer route involving Bi–Se chains which occur in this layered system.

Graphical abstract: Evidence of an interlayer charge transfer route in BiCu1−xSeO

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Article information

DOI
https://doi.org/10.1039/C3TA12094E
Article type
Paper
Submitted
28 May 2013
Accepted
07 Aug 2013
First published
08 Aug 2013

J. Mater. Chem. A, 2013,1, 12154-12158

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Evidence of an interlayer charge transfer route in BiCu1−xSeO

W. Xu, Y. Liu, L. Zhao, P. An, Y. Lin, A. Marcelli and Z. Wu, J. Mater. Chem. A, 2013, 1, 12154 DOI: 10.1039/C3TA12094E

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