|
Records |
Links |
|
Author |
Leenaerts, O.; Vercauteren, S.; Partoens, B. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
Band alignment of lateral two-dimensional heterostructures with a transverse dipole |
Type |
A1 Journal article |
|
Year |
2017 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
|
|
Volume |
110 |
Issue |
110 |
Pages |
181602 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
It was recently shown that the electronic band alignment in lateral two-dimensional heterostructures is strongly dependent on the system geometry, such as heterostructure width and layer thickness. This is so even in the absence of polar edge terminations because of the appearance of an interface dipole between the two different materials. In this study, this work is expanded to include two-dimensional materials that possess an electronic dipole over their surface, i.e., in the direction transverse to the crystal plane. To this end, a heterostucture consisting of polar hydrofluorinated graphene and non-polar graphane layers is studied with first-principles calculations. As for nonpolar heterostructures, a significant geometry dependence is observed with two different limits for the band offset. For infinitely wide heterostructures, the potential step in the vacuum is equally divided over the two sides of the heterostructure, resulting in a finite potential step in the heterostructure. For infinitely thick heterostructure slabs, on the other hand, the band offset is reduced, similar to the three-dimensional case. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
|
|
Language |
|
Wos |
000400931900014 |
Publication Date |
2017-05-01 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0003-6951; 1077-3118 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.411 |
Times cited ![sorted by Times cited field, descending order (down)](img/sort_desc.gif) |
4 |
Open Access |
|
|
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-VI). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ; |
Approved |
Most recent IF: 3.411 |
|
|
Call Number |
UA @ lucian @ c:irua:143755 |
Serial |
4586 |
|
Permanent link to this record |
|
|
|
|
Author |
Schoeters, B.; Leenaerts, O.; Pourtois, G.; Partoens, B. |
![goto web page url](http://nano.uantwerpen.be/nanorefs/img/www.gif)
![find record details (via OpenURL) openurl](img/xref.gif)
|
|
Title |
Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires |
Type |
A1 Journal article |
|
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
|
|
Volume |
118 |
Issue |
118 |
Pages |
104306 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
|
Abstract |
We perform first-principles calculations to investigate the preferred positions of B and P dopants, both neutral and in their preferred charge state, in Si and Si/SiO2 core-shell nanowires (NWs). In order to understand the observed trends in the formation energy, we isolate the different effects that determine these formation energies. By making the distinction between the unrelaxed and the relaxed formation energy, we separate the impact of the relaxation from that of the chemical environment. The unrelaxed formation energies are determined by three effects: (i) the effect of strain caused by size mismatch between the dopant and the host atoms, (ii) the local position of the band edges, and (iii) a screening effect. In the case of the SiNW (Si/SiO2 NW), these effects result in an increase of the formation energy away from the center (interface). The effect of relaxation depends on the relative size mismatch between the dopant and host atoms. A large size mismatch causes substantial relaxation that reduces the formation energy considerably, with the relaxation being more pronounced towards the edge of the wires. These effects explain the surface segregation of the B dopants in a SiNW, since the atomic relaxation induces a continuous drop of the formation energy towards the edge. However, for the P dopants, the formation energy starts to rise when moving from the center but drops to a minimum just next to the surface, indicating a different type of behavior. It also explains that the preferential location for B dopants in Si/SiO2 core-shell NWs is inside the oxide shell just next to the interface, whereas the P dopants prefer the positions next to the interface inside the Si core, which is in agreement with recent experiments. These preferred locations have an important impact on the electronic properties of these core-shell NWs. Our simulations indicate the possibility of hole gas formation when B segregates into the oxide shell. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
|
Place of Publication |
|
Editor |
|
|
|
Language |
|
Wos |
000361636900031 |
Publication Date |
2015-09-09 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
0021-8979 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
2.068 |
Times cited ![sorted by Times cited field, descending order (down)](img/sort_desc.gif) |
3 |
Open Access |
|
|
|
Notes |
This work was carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish government and the Universiteit Antwerpen. |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
|
|
Call Number |
c:irua:128729 |
Serial |
4056 |
|
Permanent link to this record |
|
|
|
|
Author |
Aierken, Y.; Leenaerts, O.; Peeters, F.M. |
![goto web page (via DOI) doi](http://nano.uantwerpen.be/nanorefs/img/doi.gif)
|
|
Title |
First-principles study of the stability and edge stress of nitrogen-decorated graphene nanoribbons |
Type |
A1 Journal article |
|
Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
|
|
Volume |
97 |
Issue |
23 |
Pages |
235436 |
|
|
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
|
Abstract |
Edge functionalization of graphene nanoribbons with nitrogen atoms for various adatom configurations at armchair and zigzag edges are investigated. We provide comprehensive information on the electronic and magnetic properties and investigate the stability of the various systems. Two types of rippling of the nanoribbons, namely edge and bulk rippling depending on the sign of edge stress induced at the edge, are found. They are found to play the decisive role for the stability of the structures. We also propose a type of edge decoration in which every third nitrogen adatom at the zigzag edges is replaced by an oxygen atom. In this way, the electron count is compatible with a full aromatic structure, leading to additional stability and a disappearance of magnetism that is usually associated with zigzag nanoribbons. |
|
|
Address |
|
|
|
Corporate Author |
|
Thesis |
|
|
|
Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
|
|
Language |
|
Wos |
000436192300006 |
Publication Date |
2018-06-25 |
|
|
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
|
Series Volume |
|
Series Issue |
|
Edition |
|
|
|
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
|
Impact Factor |
3.836 |
Times cited ![sorted by Times cited field, descending order (down)](img/sort_desc.gif) |
1 |
Open Access |
|
|
|
Notes |
; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI. ; |
Approved |
Most recent IF: 3.836 |
|
|
Call Number |
UA @ lucian @ c:irua:152478UA @ admin @ c:irua:152478 |
Serial |
5104 |
|
Permanent link to this record |