Indexed by:
Abstract:
The crystal structure and electronic sturcture of the Wurtzite type ZnO at different exoteric pressures have been investigated based on the density functional theory calculations of the plane wave. The results show that the lattice parameters of ZnO and ZnO bond length are increased firstly and then decreased with the increase of the external pressure, the ratio of vertical and horizontal axis increases, while the symmety of the structure remain unchanged. The band gaps are all direct gap, the gap width decreases firstly and then increases along with increasing the exoteric pressure. The band gap is 0.908 eV for the un-pressed ZnO and the band gap of the ZnO at 100 GPa is increased to 0.993 eV. The density of states near Fermi level can be increased by increasing the exoteric pressure and the localization of the electrons can be enhanced. The analyzing results has shown that the effective mass of the carriers under the Fermi level can be enhanced firstly and then depressed by increasing the exoteric pressure, the effective mass of the carriers above the Fermi level is slightly light. The distribution of the electrons at different orbitals can be modulated by altering the exoteric pressure.
Keyword:
Reprint Author's Address:
Email:
Source :
Piezoelectrics and Acoustooptics
ISSN: 1004-2474
Year: 2015
Issue: 5
Volume: 37
Page: 877-882
Cited Count:
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 9