First principles study of oxygen vacancy states in monoclinic ZrO2: Interpretation of conduction characteristics
作者： Ji-Hyun Hur , Seongjun Park , U-In Chung
DOI: 10.1063/1.4768894
关键词: Coordination number 、 Monoclinic crystal system 、 Condensed matter physics 、 Electric field 、 Band gap 、 Ab initio quantum chemistry methods 、 Hybrid functional 、 Vacancy defect 、 Chemistry 、 Thermal conduction
摘要: We perform first-principles calculation of monoclinic ZrO2 with oxygen vacancies by using a hybrid functional method to obtain band gap and corresponding energy levels vacancy states different charges or coordination numbers. The result agrees well experimentally measured value. Based on the calculations, explanation for conduction characteristics which is dependent applied electric field in volume given.
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Peter Broqvist, Alfredo Pasquarello, Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments Applied Physics Letters. ,vol. 89, pp. 262904- ,(2006) , 10.1063/1.2424441
W. K. Chim, T. H. Ng, B. H. Koh, W. K. Choi, J. X. Zheng, C. H. Tung, A. Y. Du, Interfacial and bulk properties of zirconium dioxide as a gate dielectric in metal–insulator–semiconductor structures and current transport mechanisms Journal of Applied Physics. ,vol. 93, pp. 4788- 4793 ,(2003) , 10.1063/1.1561995
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
G. D. Wilk, R. M. Wallace, Electrical properties of hafnium silicate gate dielectrics deposited directly on silicon Applied Physics Letters. ,vol. 74, pp. 2854- 2856 ,(1999) , 10.1063/1.124036
J. X. Zheng, G. Ceder, T. Maxisch, W. K. Chim, W. K. Choi, First-principles study of native point defects in hafnia and zirconia Physical Review B. ,vol. 75, pp. 104112- ,(2007) , 10.1103/PHYSREVB.75.104112
Cheol Seong Hwang, Hyeong Joon Kim, Deposition and characterization of ZrO 2 thin films on silicon substrate by MOCVD Journal of Materials Research. ,vol. 8, pp. 1361- 1367 ,(1993) , 10.1557/JMR.1993.1361
G. D. Wilk, R. M. Wallace, J. M. Anthony, High-κ gate dielectrics: Current status and materials properties considerations Journal of Applied Physics. ,vol. 89, pp. 5243- 5275 ,(2001) , 10.1063/1.1361065
A. S. Foster, V. B. Sulimov, F. Lopez Gejo, A. L. Shluger, R. M. Nieminen, Structure and electrical levels of point defects in monoclinic zirconia Physical Review B. ,vol. 64, pp. 224108- ,(2001) , 10.1103/PHYSREVB.64.224108
Eun-Ae Choi, K. J. Chang, Charge-transition levels of oxygen vacancy as the origin of device instability in HfO2 gate stacks through quasiparticle energy calculations Applied Physics Letters. ,vol. 94, pp. 122901- ,(2009) , 10.1063/1.3106643
John Robertson, Band offsets of wide-band-gap oxides and implications for future electronic devices Journal of Vacuum Science & Technology B. ,vol. 18, pp. 1785- 1791 ,(2000) , 10.1116/1.591472