Electronic and Structural Properties of Turbostratic Epitaxial Graphene on the 6H-SiC (000-1) Surface

2012 ◽  
Vol 717-720 ◽  
pp. 595-600 ◽  
Author(s):  
Thushari Jayasekera ◽  
K.W. Kim ◽  
M. Buongiorno Nardelli
Keyword(s):  
First Principles ◽  
Electron Gas ◽  
Epitaxial Graphene ◽  
Interface Properties ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Dimensional Electron Gas ◽  
Electronic And Structural Properties ◽  
The Ideal

We propose an atomistic model to study the interface properties of mis-oriented (turbostratic) epitaxial graphene on SiC (000-1) surface. Using calculations from first principles, we compare the energetics, and structural/electronic properties of AB and turbostratic stacking sequences within a model based on the Si adatom surface reconstruction. Our calculations show that the systems with AB and turbostratic sequences are very close in energy, demonstrating the possibility of the observation of Moire patterns in epitaxial graphene on the C-face of SiC. The two-dimensional electron gas behavior is preserved in the epitaxial turbostratic graphene systems. However, there are deviations from the ideal turbostratic epitaxial graphene.

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

2018 ◽  
Vol 6 (25) ◽  
pp. 6680-6690 ◽  
Author(s):  
Jianli Cheng ◽  
Kesong Yang
Keyword(s):  
First Principles ◽  
Large Scale ◽  
Electron Gas ◽  
Perovskite Oxide ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Efficient Approach ◽  
Dimensional Electron Gas

This work demonstrates an efficient approach to design perovskite-oxide-based two dimensional electron gas systems using large-scale first-principles calculations.

Two-dimensional electron gas and its electric control at the interface between ferroelectric and antiferromagnetic insulator studied from first principles

2015 ◽  
Vol 17 (19) ◽  
pp. 12812-12825 ◽  
Author(s):  
Vladislav Borisov ◽  
Sergey Ostanin ◽  
Ingrid Mertig
Keyword(s):  
First Principles ◽  
Electron Gas ◽  
Ferroelectric Polarization ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Oxide Interface ◽  
Two Dimensional Electron Gas ◽  
Electric Control ◽  
Dimensional Electron Gas ◽  
And Control

Using first-principles methods we demonstrate the possibility of using the ferroelectric polarization to create and control a two-dimensional electron gas at a multiferroic oxide interface.

scholarly journals Termination control of electronic phases in oxide thin films and interfaces: LaAlO 3 /SrTiO 3 (001)

2012 ◽  
Vol 370 (1977) ◽  
pp. 4904-4926 ◽  
Author(s):  
R. Pentcheva ◽  
R. Arras ◽  
K. Otte ◽  
V. G. Ruiz ◽  
W. E. Pickett
Keyword(s):  
First Principles ◽  
Strong Dependence ◽  
Electron Gas ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Surface And Interface ◽  
Metallic Contacts ◽  
Dimensional Electron Gas

A wealth of intriguing properties emerge in the seemingly simple system composed of the band insulators LaAlO 3 and SrTiO 3 such as a two-dimensional electron gas, superconductivity and magnetism. In this paper, we review the current insight obtained from first principles calculations on the mechanisms governing the behaviour of thin LaAlO 3 films on SrTiO 3 (001). In particular, we explore the strong dependence of the electronic properties on the surface and interface termination, the finite film thickness, lattice polarization and defects. A further aspect that is addressed is how the electronic behaviour and functionality can be tuned by an SrTiO 3 capping layer, adsorbates and metallic contacts. Lastly, we discuss recent reports on the coexistence of magnetism and superconductivity in this system for what they might imply about the electronic structure of this system.

A spin–orbit coupling-induced two-dimensional electron gas in BiAlO3/SrTiO3 heterostructures

2020 ◽  
Vol 22 (5) ◽  
pp. 3122-3127
Author(s):  
J. J. Pulikkotil
Keyword(s):  
First Principles ◽  
Electron Gas ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
First Principles Study ◽  
Dimensional Electron Gas

Both LaAlO3 and BiAlO3 are isostructural, isoelectronic and band insulators. Hence, first principles study using supercells are performed to determine the emergence of two-dimensional electron gas at the interface of BiAlO3/SrTiO3 heterostructures.

scholarly journals High-mobility two-dimensional electron gas in SrGeO3- and BaSnO3-based perovskite oxide heterostructures: an ab initio study

2016 ◽  
Vol 18 (46) ◽  
pp. 31924-31929 ◽  
Author(s):  
Yaqin Wang ◽  
Wu Tang ◽  
Jianli Cheng ◽  
Safdar Nazir ◽  
Kesong Yang
Keyword(s):  
First Principles ◽  
Electron Gas ◽  
High Mobility ◽  
Perovskite Oxide ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Oxide Heterostructures ◽  
Dimensional Electron Gas ◽  
Structure Calculations

First-principles electronic structure calculations predict that SrGeO3 and BaSnO3 can be substrate materials for achieving a high-mobility two-dimensional electron gas in perovskite oxide heterostructures.

Polar catastrophe at the MgO(100)/SnO2(110) interface

2016 ◽  
Vol 4 (47) ◽  
pp. 11129-11134
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
First Principles ◽  
Electron Gas ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Spin Polarized ◽  
The Creation ◽  
Dimensional Electron Gas

First-principles calculations for the MgO(100)/SnO2(110) interface demonstrate the creation of a two-dimensional electron gas or spin-polarized hole gas depending on the termination.

Nb and Ta layer doping effects on the interfacial energetics and electronic properties of LaAlO3/SrTiO3 heterostructure: first-principles analysis

2016 ◽  
Vol 18 (4) ◽  
pp. 2379-2388 ◽  
Author(s):  
Safdar Nazir ◽  
Maziar Behtash ◽  
Jianli Cheng ◽  
Jian Luo ◽  
Kesong Yang
Keyword(s):  
Electron Transport ◽  
First Principles ◽  
Electron Gas ◽  
Interfacial Region ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Two Dimensional Electron Gas ◽  
Electron Transport Property ◽  
Doping Effects ◽  
Dimensional Electron Gas

Nb(Ta) layer doping at the interfacial region of the LaAlO3/SrTiO3 heterostructure system provides a possible avenue to tune the electron transport property of the two-dimensional electron gas.

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