Prediction of high-mobility two-dimensional electron gas at KTaO3-based heterointerfaces

doi:10.1088/1674-1056/28/4/047101

Abstract

First-principles calculations are performed to explore the possibility of generating the two-dimensional electron gas (2DEG) at the interface between LaGaO₃/KTaO₃ and NdGaO₃/KTaO₃ (001) heterostructures. Two different models – i.e., the superlattice model and the thin film model–are used to conduct a comprehensive investigation of the origin of charge carriers. For the symmetric superlattice model, the LaGaO₃ (or NdGaO₃) film is nonpolar. The 2DEG with carrier density on the order of 10¹⁴ cm^-2 originates from the Ta d_xy electrons contributed by both LaGaO₃ (or NdGaO₃) and KTaO₃. For the thin film model, large polar distortions occur in the LaGaO₃ and NdGaO₃ layer, which entirely screens the built-in electric field and prevents electrons from transferring to the interface. Electrons of KTaO₃ are accumulated at the interface, contributing to the formation of the 2DEG. All the heterostructures exhibit conducting properties regardless of the film thickness. Compared with the Ti d_xy electrons in SrTiO₃-based heterostructures, the Ta d_xy electrons have small effective mass and they are expected to move with higher mobility along the interface. These findings reveal the promising applications of 2DEG in novel nanoelectronic devices.

Keywords: 2DEG first-principles calculation interface

Received: 27 December 2018
Revised: 13 February 2019
Accepted manuscript online:

PACS:	71.10.Ca	(Electron gas, Fermi gas)
	63.20.dk	(First-principles theory)
	67.30.hp	(Interfaces)

Fund:

Project supported by the National Basic Research Program of China (Grant No. 2013CB632506) and the National Natural Science Foundation of China (Grant Nos. 11374186, 51231007, and 51202132).

Corresponding Authors: Ji-Chao Li
E-mail: lijichao@sdu.edu.cn

Cite this article:

Fu-Ning Wang(王芙凝), Ji-Chao Li(李吉超), Yi Li(李宜), Xin-Miao Zhang(张鑫淼), Xue-Jin Wang(王学晋), Yu-Fei Chen(陈宇飞), Jian Liu(刘剑), Chun-Lei Wang(王春雷), Ming-Lei Zhao(赵明磊), Liang-Mo Mei(梅良模) Prediction of high-mobility two-dimensional electron gas at KTaO₃-based heterointerfaces 2019 Chin. Phys. B 28 047101

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Prediction of high-mobility two-dimensional electron gas at KTaO3-based heterointerfaces

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Prediction of high-mobility two-dimensional electron gas at KTaO₃-based heterointerfaces