Tuning electronic structures of ZnO nanowires by surface functionalization: A first-principles study

Shu Ping Huang, Hu Xu, I. Bello, R. Q. Zhang

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

Using first-principles calculations, we systematically investigated electronic structures of ZnO nanowires of various sizes modified with different surface coverages of H, F, Cl, NH2, and NH3. We found that the 50% H(O), 50% F(Zn); 100% F; 50% H(O), 50% Cl(Zn); and 50% NH 3(Zn) passivations are energetically very favorable compared with 100% H and 100% Cl passivations. The surface chemistry involved presents a strong effect on the band structure of ZnO nanowires as significant as that of quantum confinement. The 100% F passivation of the surfaces of ZnO nanowires leads to a decrease in the band gap, whereas the 100% H, 50% H(O), 50% F(Zn); 50% H(O), 50% Cl(Zn); 100% Cl; 50% H(O), 50% NH2(Zn); and 50% NH 3(Zn) passivations increase the band gap when compared with the bare wires. Like the size effect, the surface passivation is an additional option to engineer electronic properties of ZnO nanowires.

Original languageEnglish (US)
Pages (from-to)8861-8866
Number of pages6
JournalJournal of Physical Chemistry C
Volume114
Issue number19
DOIs
StatePublished - May 20 2010

Fingerprint Dive into the research topics of 'Tuning electronic structures of ZnO nanowires by surface functionalization: A first-principles study'. Together they form a unique fingerprint.

Cite this