|Table of Contents|

Pressure-dependent crystal structure and optoeletronic properties of ZnO containing O vacancy

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
2015年06期
Page:
763-
Research Field:
Publishing date:

Info

Title:
Pressure-dependent crystal structure and optoeletronic properties of ZnO containing O vacancy
Author(s):
Hu Yonghong12Mao Caixia2
1.School of Materials Science and Engineering,NUST,Nanjing 210094,China;
2.School of Nuclear Technology and Chemistry & Biology,Hubei University of Science and Technology,Xianning 437100,China
Keywords:
ZnO with O vacancy crystal structure electronic and optical properties O vacancy first principle calculation hydrostatic pressure energy shift
PACS:
O481.1
DOI:
-
Abstract:
To research the changing rule of electronic and optical properties of ZnO with O vacancy under high pressure,the crystal structure,electronic structure and optical properties of it are researched using first-principle calculations.The results show that the crystal structure,electronic and optical properties of ZnO with O vacancy vary obviously with the increase of hydrostatic pressure; all the lattice constants decrease linearly with the increase of pressure; the electrical properties of ZnO with O vacancy change abruptly at around 5 GPa with the increase of pressure; small energy shifts of the peaks in its optical spectrums are appeared with the increase of pressure; the electronic and optical properties of ZnO with O vacancy may be tuned by adjusting external pressure.

References:

[1] Tang Z K,Wong G K L,Yu P,et al.Room-temperature ultraviolet laser emission from self-assembled ZnO microcrystallite thin films[J].Applied Physics Letters,1988,72(25):3270-3274.
[2]Ozgur U,Alivov Y I,Liu C,et al.A comprehensive review of ZnO materials and devices[J].Journal of Applied Physics,2005,98(4):041301(1-5).
[3]Oba F,Choi M,Togo A,et al.Point defects in ZnO:An approach from first principles[J].Science and Technology of Advanced Materials,2011,12:034302(1-14).
[4]Erhart P,Klein K A R.First-principles study of intrinsic point defects in ZnO:Role of band structure,volume relaxation,and finite-size effects[J].Physical Review B,2006,73(20):205203(1-9).
[5]Jaffe E,Snyder J A,Lin Z,et al.LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO[J].Physical Review B,2000,62(3):1660-1665.
[6]Desgreniers S.High-density phases of ZnO:Structural and compressive parameters[J].Physical Review B,1998,58(21):14102-14105.
[7]Bates C H,Roy R.New high-pressure polymorph of zinc oxide[J].Science,1962,137(3534):993-997.
[8]Pu C Y,Tang X,Zhang Q Y.First principles study on the structural and optical properties of the high-pressure ZnO phases[J].Solid State Communications,2011,151(21):1533-1536.
[9]Cheng B Y,Li Q J,Yao M G et al.High pressure phase transition of ZnO/SiO2 core/shell nanospheres[J].Journal of Applied Physics,2013(5),113:054314(1-5).
[10]Monkhorst H J,Pack J D.Special points for Brillouin-zone integrations[J].Physical Review B,1976,13(12):5188-5192.
[11]Pack J D,Monkhorst H J.“Special points for Brillouin-zone integrations”—a reply[J].Physical Review B,1977,16(12):1748-1749.
[12]Paudel T R,Lambrecht W R L.First-principles calculation of the O vacancy in ZnO:A self-consistent gap-corrected approach[J].Physical Review B,2008,77:205202(1-9).
[13]Yin W J,Ma J,Wei S H,et al.Comparative study of defect transition energy calculation methods:The case of oxygen vacancy in In2O3 and ZnO[J].Physical Review B,2012,86(4):045211(1-5).
[14]Jaffe J E,Pandey R,Kunz A B.Electronic structure of the rocksalt-structure semiconductors ZnO and CdO[J].Physical Review B,1991,43(17):14030-14034.
[15]Sun J,Wang H T,He J L,et al.Ab initio investigations of optical properties of the high-pressure phases of ZnO[J].Physical Review B,2005,71(2):125132(1-5).
[16]杨改蓉,何林,唐明君,等.高压下α-Al2O3电子结构和光学性质的第一性原理计算[J].河北师范大学学报(自然科学版),2008,32(6):758-761.
Yang Gairong,He Lin,Tang Mingjun,et al.The first principle calculations of the electronic structure and optical properties of α-Al2O3 under high pressure[J].Journal of Hebei Normal University(Natural Science Edition),2008,32(6):758-761.

Memo

Memo:
-
Last Update: 2015-12-31