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δ‐Doping Effects on Electronic and Energetic Properties of LaAlO 3 /SrTiO 3 Heterostructure: First‐Principles Analysis of 23 Transition‐Metal Dopants
Author(s) -
Cheng Jianli,
Wang Yaqin,
Luo Jian,
Yang Kesong
Publication year - 2017
Publication title -
advanced materials interfaces
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.671
H-Index - 65
ISSN - 2196-7350
DOI - 10.1002/admi.201700579
Subject(s) - dopant , heterojunction , materials science , doping , transition metal , condensed matter physics , perovskite (structure) , electron mobility , effective mass (spring–mass system) , oxide , nanotechnology , optoelectronics , crystallography , chemistry , physics , catalysis , biochemistry , quantum mechanics , metallurgy
The 2D electron gas (2DEG) formed at the interface between two insulating perovskite oxides such as LaAlO 3 and SrTiO 3 provides a playground for developing all‐oxide electronic devices, though improving the 2DEG mobility is still a great challenge. One possible way of improving the 2DEG mobility is via δ‐doping at the heterointerface. As a proof of concept, one recent experiment achieves an ultra‐high 2DEG mobility of 73 000 cm 2 V −1 s −1 at the LaAlO 3 /SrTiO 3 heterointerface via Mn δ‐doping. Here the electronic and energetic properties of δ‐doped LaAlO 3 /SrTiO 3 are studied with 23 transition‐metal dopants from group 3 to group 10 using first‐principles calculations. A clear trend is found for the electron effective mass and interfacial energy change in the δ‐doped LaAlO 3 /SrTiO 3 with various dopants, and there exists a trade‐off between achieving light effective mass bands and forming energetically favorable structures. It is found that the Fe, Co, Ni, Ru, Rh, Pd, Os, and Ir could also serve as promising candidate dopants to produce light effective mass bands and relatively high energetic stability, in addition to the experimentally confirmed Mn dopant. The findings of this study provide a wide avenue to increase the 2DEG mobility in the LaAlO 3 /SrTiO 3 heterostructure via δ‐doping with transition metals.