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Author |
Ullah, S.; Hussain, A.; Syed, W.A.; Saqlain, M.A.; Ahmad, I.; Leenaerts, O.; Karim, A. |
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Title |
Band-gap tuning of graphene by Be doping and Be, B co-doping : a DFT study |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
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Volume  |
5 |
Issue |
5 |
Pages |
55762-55773 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and Be and boron (B) co-doped graphene systems. We observed that not only the concentration of impurity atoms is important to tune the band-gap to some desired level, but also the specific substitution sites play a key role. In our system, which consists of 32 atoms, a maximum of 4Be and, in the co-doped state, 2Be and 3B atom substitutions are investigated. Both dopants are electron deficient relative to C atoms and cause the Fermi level to shift downward (p-type doping). A maximum band gap of 1.44 eV can be achieved on incorporation of 4Be atoms. The introduction of Be is more sensitive in terms of geometry and stability than B. However, in opening the energy gap, Be is more effective than B and N (nitrogen). Our results offer the possibility to modify the band-gap of graphene sufficiently for utilization in diverse electronic device applications. |
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Wos |
000357803200018 |
Publication Date |
2015-06-17 |
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ISSN |
2046-2069; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.108 |
Times cited |
33 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
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Call Number |
c:irua:127167 |
Serial |
216 |
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Author |
Sahin, H.; Leenaerts, O.; Singh, S.K.; Peeters, F.M. |
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Title |
Graphane |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
Wiley Interdisciplinary Reviews: Computational Molecular Science |
Abbreviated Journal |
Wires Comput Mol Sci |
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Volume |
5 |
Issue |
5 |
Pages |
255-272 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well. WIREs Comput Mol Sci 2015, 5:255-272. doi: 10.1002/wcms.1216 For further resources related to this article, please visit the . Conflict of interest: The authors have declared no conflicts of interest for this article. |
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Wos |
000352862700001 |
Publication Date |
2015-03-12 |
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ISSN |
1759-0876; |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
14.016 |
Times cited |
54 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. H. Sahin is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 14.016; 2015 IF: 11.885 |
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Call Number |
c:irua:125996 |
Serial |
1366 |
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Author |
Leenaerts, O.; Vercauteren, S.; Schoeters, B.; Partoens, B. |
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Title |
System-size dependent band alignment in lateral two-dimensional heterostructures |
Type |
A1 Journal article |
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Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
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Volume |
3 |
Issue |
3 |
Pages |
025012 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The electronic band alignment in semiconductor heterostructures is a key factor for their use in electronic applications. The alignment problem has been intensively studied for bulk systems but is less well understood for low-dimensional heterostructures. In this work we investigate the alignment in two-dimensional lateral heterostructures. First-principles calculations are used to show that the electronic band offset depends crucially on the width and thickness of the heterostructure slab. The particular heterostructures under study consist of thin hydrogenated and fluorinated diamond slabs which are laterally joined together. Two different limits for the band offset are observed. For infinitely wide heterostructures the vacuum potential above the two materials is aligned leading to a large step potential within the heterostructure. For infinitely thick heterostructure slabs, on the other hand, there is no potential step in the heterostructure bulk, but a large potential step in the vacuum region above the heterojunction is observed. The band alignment in finite systems depends on the particular dimensions of the system. These observations are shown to result from an interface dipole at the heterojunction that tends to align the band structures. |
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Wos |
000378571400032 |
Publication Date |
2016-04-13 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.937 |
Times cited |
19 |
Open Access |
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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 Hercules Foundation and the Flemish Government— department EWI. |
Approved |
Most recent IF: 6.937 |
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Call Number |
c:irua:132792 c:irua:132792 |
Serial |
4055 |
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