Issue 25, 2018

Design of two-dimensional electron gas systems via polarization discontinuity from large-scale first-principles calculations

Abstract

A two-dimensional electron gas (2DEG) formed at the interface between two insulating perovskite oxides has provided a versatile playground to explore emergent interfacial electronic and magnetic properties. Here we show that by using high-throughput first-principles calculations and a group of effective materials descriptors based on bulk perovskite materials, we are able to rapidly design more than 300 candidate 2DEG systems based on nonpolar/nonpolar perovskite heterostructures (HS). These HS are built from 34 nonpolar piezoelectric perovskite oxides that can show polarization behavior under epitaxial compressive strain and can be further divided into six groups of materials based on B-site elements: Ti-, Zr-, Hf-, Si-, Ge-, and Sn-based oxides. By taking one compound as the substrate from each group and building all the possible HS with an appropriate lattice mismatch 0 < f < 6%, we have carried out comprehensive first-principles calculations to verify the formation of the 2DEG in these HS. It has been found that a stable polarization and interfacial 2DEG exist in most of the selected HS. This work demonstrates an efficient way to perform high-throughput design of perovskite-oxide-based functional materials.

Graphical abstract: Design of two-dimensional electron gas systems via polarization discontinuity from large-scale first-principles calculations

Supplementary files

Article information

Article type
Paper
Submitted
20 Apr 2018
Accepted
27 May 2018
First published
30 May 2018

J. Mater. Chem. C, 2018,6, 6680-6690

Author version available

Design of two-dimensional electron gas systems via polarization discontinuity from large-scale first-principles calculations

J. Cheng and K. Yang, J. Mater. Chem. C, 2018, 6, 6680 DOI: 10.1039/C8TC01893F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements