DocumentCode :
2368089
Title :
Theoretical investigation on structural, electronic and optical properties of Sb-doped ZnO
Author :
Zhang, F.H. ; Zhang, Z.Y. ; Zhang, W.H. ; Xue, S.Q. ; Yun, J.N. ; Yan, J.F.
Author_Institution :
Xi´´an Inst. of Opt. & Precision Mech., Acad. Sinica, Xi´´an
fYear :
2008
fDate :
24-27 March 2008
Firstpage :
681
Lastpage :
685
Abstract :
The geometric structure, electronic structure, and the formation energy of impurities of Sb-doped ZnO with wurtzite structures have been investigated using a first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory (DFT). The calculated results indicate that the volume of ZnO doped with sb add up, and the sb substitutional system of ZnO yields the lowest the formation energy of impurities. Furthermore, Sb dopant occupy the octahedral sites of wurtzte lattice behaves as a deep acceptor and shows p type degenerate semiconductor character. In addition, the DOS moves towards lower energy and the optical band gap is broadened It is also found that our results are in good agreement with other experimental results. The calculated results also enables more precise monitoring and controlling during the growth of ZnO p-type materials as possible.
Keywords :
II-VI semiconductors; antimony; density functional theory; photoluminescence; semiconductor doping; semiconductor growth; wide band gap semiconductors; zinc compounds; ZnO:Sb; antimony substitutional system; density functional theory; electronic properties; first-principles ultra-soft pseudopotential approach; optical band gap; optical properties; p type degenerate semiconductor character; p-type ZnO growth; structural properties; wurtzite lattice structure; Nanoelectronics; Zinc oxide; Zinc oxide; a first principles; density; doped; function theory(DFT);
fLanguage :
English
Publisher :
ieee
Conference_Titel :
Nanoelectronics Conference, 2008. INEC 2008. 2nd IEEE International
Conference_Location :
Shanghai
Print_ISBN :
978-1-4244-1572-4
Electronic_ISBN :
978-1-4244-1573-1
Type :
conf
DOI :
10.1109/INEC.2008.4585577
Filename :
4585577
Link To Document :
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