Paper Title:
Ab Initio Investigations of Electronic Structure and Optical Properties of Ag-F Codoped ZnO
  Abstract

Motivated by the widely discussed Ag doped ZnO and the lack of follow-up reports about the realization of p-n junctions, we calculated the electronic structures and optical properties of pure, Ag-doped and Ag-F codoped ZnO based on the density-functional theory. It was found that Ag doped ZnO shows p-type conduction character. But there are some unstable factors and self-compensations in this structure. We also calcualted the formation energy and ionization energy of the impurity for Ag-F codoped ZnO. It was found that incorporating the reactive donor F into Ag doped ZnO system, not only enhances the Ag acceptor solubility, but also gets a shallower Ag acceptor energy level in the band gap. In addition, we analyze the imaginary part of the dielectric function, reflectivity and absorption coefficient for pure ZnO and Ag-F codoped ZnO. Compared with the pure ZnO, the remarkable feature for Ag-F codoped ZnO is that there is a strong absorption in the visible-light region, which indicates that it could be taken as a potential candidate for a photocatalytic material.

  Info
Periodical
Advanced Materials Research (Volumes 152-153)
Edited by
Zhengyi Jiang, Jingtao Han and Xianghua Liu
Pages
1097-1102
DOI
10.4028/www.scientific.net/AMR.152-153.1097
Citation
J. Wen, C. Y. Zuo, C. Zhong, "Ab Initio Investigations of Electronic Structure and Optical Properties of Ag-F Codoped ZnO", Advanced Materials Research, Vols. 152-153, pp. 1097-1102, 2011
Online since
October 2010
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Pei Lin Han, Xiao Jing Wang, Yan Hong Zhao, Chang He Tang
Abstract:Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density...
1245
Authors: Faiz Salleh, Hiroya Ikeda
Abstract:We calculated the Seebeck coefficient of heavily-doped Si based on theoretical models of impurity-band formation, ionization-energy shift and...
197
Authors: Miao Sun, Gong Lian Wu, Ting Ye, Hui Zhang, Zhao Di Yang, Ze Sheng Li
Chapter 14: Mechanical Behavior and Fracture
Abstract:The electronic properties of Al-, P-doped, and Al, P co-doped in a (6, 6) BN nanotubes were obtained using the first principle calculation...
2215
Authors: Xing Gao, Guo You Gan, Ji Kang Yan, Jing Hong Du, Jia Min Zhang, Jian Hong Yi, Li Hui Wang
Chapter 3: Electrical, Magnetic and Optical Ceramics
Abstract:A method using first principles and pseudopotentials based on density functional theory is applied to calculate the electronic structure and...
1257
Authors: Zhong Qiu Xia, Rong Ping Li
Chapter 1: Material Science
Abstract:The band structure and the intensity of states of La-doped ZnTe were obtained using the plane wave ultra soft pseudo potential method based...
11