First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms

First-principles calculations; ZnO nanofilms; Electronic properties; Quantum effects； NANOBELTS; NANORINGS; WURTZITE; ENERGY Abstract: Using first-principles density-functional calculations, we have studied the structural and electronic properties Of Ultrathin ZnO {0001} nanofilms. The structural parameters, the charge densities, band structures and density of states have been investigated. The results show that there are remarkable charge transfers from Zn to O atoms in the ZOO nanofilms. All the ZOO nanofilms exhibit direct wide band gaps compared with bulk counterpart, and the gap decreases with increased thickness of the nanofilms. The decreased band gap is associated with the weaker ionic bonding within layers and the less localization of electrons in thicker films. A staircase-like density of states occurs at the bottom of conduction band, indicating the two-dimensional quantum effects in ZnO nanofilms.

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Approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-04-21T16:45:59Z (GMT) No. of bitstreams: 1 First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms.pdf: 894155 bytes, checksum: 4b2e81e7e1490292b33dcf44ae662a4c (MD5)

Made available in DSpace on 2010-04-21T16:45:59Z (GMT). No. of bitstreams: 1 First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms.pdf: 894155 bytes, checksum: 4b2e81e7e1490292b33dcf44ae662a4c (MD5) Previous issue date: 2010

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