CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
|
|
|
|
Contribution of Surface Defects to the Interface Conductivity of SrTiO$_{3}$/LaAlO$_{3}$ |
Li Guan1,2, Feng-Xue Tan1, Guo-Qi Jia1,2, Guang-Ming Shen1, Bao-Ting Liu1, Xu Li1,2** |
1College of Physical Science and Technology, Hebei University, Baoding 071002 2Hebei Provincial Key Laboratory of Optic-Electronic Information Materials, Hebei University, Baoding 071002
|
|
Cite this article: |
Li Guan, Feng-Xue Tan, Guo-Qi Jia et al 2016 Chin. Phys. Lett. 33 087301 |
|
|
Abstract Based on the first-principles method, the structural stability and the contribution of point defects such as O, Sr or Ti vacancies on two-dimensional electron gas of n- and p-type LaAlO$_{3}$/SrTiO$_{3}$ interfaces are investigated. The results show that O vacancies at p-type interfaces have much lower formation energies, and Sr or Ti vacancies at n-type interfaces are more stable than the ones at p-type interfaces under O-rich conditions. The calculated densities of states indicate that O vacancies act as donors and give a significant compensation to hole carriers, resulting in insulating behavior at p-type interfaces. In contrast, Sr or Ti vacancies tend to trap electrons and behave as acceptors. Sr vacancies are the most stable defects at high oxygen partial pressures, and the Sr vacancies rather than Ti vacancies are responsible for the insulator-metal transition of n-type interface. The calculated results can be helpful to understand the tuned electronic properties of LaAlO$_{3}$/SrTiO$_{3}$ heterointerfaces.
|
|
Received: 06 April 2016
Published: 31 August 2016
|
|
PACS: |
73.20.-r
|
(Electron states at surfaces and interfaces)
|
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
|
61.72.-y
|
(Defects and impurities in crystals; microstructure)
|
|
|
|
|
[1] | Ohtomo A and Hwang H Y 2004 Nature 427 423 | [2] | Bristowe N C, Ghosez P, Littlewood P B and Artacho E 2014 J. Phys.: Condens. Matter 26 143201 | [3] | Xie Y W and Hwang H Y 2013 Chin. Phys. B 22 127301 | [4] | Gu M Q, Wang J L, Wu X S and Zhang G P 2012 J. Phys. Chem. C 116 24993 | [5] | Kalabukhov A, Gunnarsson R, B?rjesson J, Olsson E, Claeson T and Winkler D 2007 Phys. Rev. B 75 121404 | [6] | Liu Z Q, Sun L, Huang Z, Li C J, Zeng S W, Han K, Lü W M, Venkatesan T and Ariando 2014 J. Appl. Phys. 115 054303 | [7] | Gunkel F, Brinks P, Hoffmann-Eifert S, Dittmann R, Huijben M, Kleibeuker J E, Koster G, Rijnders G and Waser R 2012 Appl. Phys. Lett. 100 052103 | [8] | Herranz G, Basleti? M, Bibes M, Carrétéro C, Tafra E, Jacquet E, Bouzehouane K, Deranlot C, Hamzi? A, Broto J M, Barthélémy A and Fert A 2007 Phys. Rev. Lett. 98 216803 | [9] | Cantoni C, Gazquez J, Granozio F M, Oxley M P, Varela M, Lupini A R, Pennycook S J, Aruta C, Scotti di Uccio U, Perna P and Maccariello D 2012 Adv. Mater. 24 3952 | [10] | Gunkel F, Wicklein S, Hoffmann-Eifert S, Meuffels P, Brinks P and Huijben M 2015 Nanoscale 7 1013 | [11] | Keeble D J, Wicklein S, Dittmann R, Ravelli L, Mackie R A and Egger W 2010 Phys. Rev. Lett. 105 226102 | [12] | Liu G Z, Lei Q Y and Xi X X 2012 Appl. Phys. Lett. 100 202902 | [13] | Zhang L X, Zhou X F, Wang H F, Xu J J, Li J B, Wang E G and Wei S H 2010 Phys. Rev. B 82 125412 | [14] | Lechermann F, Boehnke L, Grieger D and Piefke C 2014 Phys. Rev. B 90 085125 | [15] | Zhou J, Asmara T C, Yang M, Sawatzky G A, Feng Y P and Rusydi A 2015 Phys. Rev. B 92 125423 | [16] | Yu L P and Zunger A 2014 Nat. Commun. 5 5118 | [17] | Yamamoto T and Mizoguchi T 2014 Appl. Phys. Lett. 105 201604 | [18] | Feng X, Zhao K, Xiao L Z, Zhan H L, Xiang W F and Lu Z Q 2015 AIP Adv. 5 067155 | [19] | Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717 | [20] | Nakagawara O, Kobayashi M, Yoshino Y, Katayama Y, Tabata H and Kawai T 1995 J. Appl. Phys. 78 7226 | [21] | Hayward S A, Morrison F D, Redfern S A T, Salje E K H, Scott J F, Knight K S, Tarantino S, Glazer A M, Shuvaeva V and Daniel P 2005 Phys. Rev. B 72 054110 | [22] | Nazir S, Behtash M and Yang K 2014 Appl. Phys. Lett. 105 141602 | [23] | Chen H H 2012 A First Principles Study Oxide Interfaces (Yale: Yale University) p 52 | [24] | Tokuda Y, Kobayashi S, Ohnishi T, Mizoguchi T, Shibata N, Ikuhara Y and Yamamoto T 2011 Appl. Phys. Lett. 99 033110 | [25] | Guan L, Li M J, Li X, Feng L H, Teng F, Liu B T, Wei Z R and Musgrave C B 2015 Comput. Mater. Sci. 96 223 | [26] | Nakagawa N, Hwang H Y and Muller D A 2006 Nat. Mater. 5 204 |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|