Graphitic Nanofilms as Precursors to Wurtzite Films: Theory

Freeman, Colin L.; Claeyssens, Frederik; Allan, Neil L.; Harding, John H.

doi:10.1103/physrevlett.96.066102

Cited by 540 publications

(431 citation statements)

References 19 publications

Supporting

Mentioning

377

Contrasting

Unclassified

Order By: Relevance

“…However, firstprinciples calculations [20,21] have predicted and then confirmed experimentally [22] that the ZnO(0001) film prefers a graphitic honeycomb structure as the layer number is reduced. Furthermore, 2D g-ZnO monolayer itself is also semiconducting with a wide band gap of 3.57 eV , showing many interesting electronic and magnetic properties [47][48][49].…”

Section: Introductionmentioning

confidence: 99%

“…Two-dimensional (2D) ultrathin materials, such as graphene [1][2][3], silicene [4][5][6][7], germanene [8][9][10], phosphorene [11][12][13], hexagonal boron nitride (h-BN) [14][15][16], graphitic carbon nitride (g-C 3 N 4 ) [17][18][19], graphitic zinc oxide (g-ZnO) [20][21][22] and molybdenum disulphide (MoS 2 ) [23][24][25], have received considerable interest recently owing to their outstanding properties and wide applications. There already have been many review articles [26][27][28][29][30][31][32] for the research on 2D materials over the past several years.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First-principles study of two-dimensional van der Waals heterojunctions

Yang

2016

Computational Materials Science

View full text Add to dashboard Cite

Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has recently received considerable interest owing to their outstanding optoelectronic properties and wide applications. Looking beyond this field, combining the electronic structures of 2D materials in ultrathin van der Waals heterojunctions has also emerged to widely study theoretically and experimentally to explore some new properties and potential applications beyond their single components. Here, this article reviews our recent theoretical studies on the structural, electronic, electrical and optical properties of 2D van der Waals heterojunctions using density functional theory calculations, including the Graphene/Silicene, Graphene/Phosphorene, Graphene/g-ZnO, Graphene/MoS2 and g-C3N4/MoS2 heterojunctions. Our theoretical simulations, designs and calculations show that novel 2D van der Waals heterojunctions provide a promising future for electronic, electrochemical, photovoltaic, photoresponsive and memory devices in the experiments.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-principles study of two-dimensional van der Waals heterojunctions

Yang

2016

Computational Materials Science

View full text Add to dashboard Cite

show abstract

“…6 In particular, Tusche et al 7 observed the depolarized ZnO ͑0001͒ monolayers ͑MLs͒ deposited on Ag ͑111͒, in which ZnO MLs manifest a planar hexagonal graphitic structure when the thickness is less than four atomic layers. Theoretically, ab initio studies [8][9][10][11][12] also revealed that the stability of the planar few ZnO layers ͑few-ZnOLs͒ originates from strong in-plane sp 2 hybridized bonds between Zn and O atoms.…”

Section: Introductionmentioning

confidence: 99%

Fluorination induced half metallicity in two-dimensional few zinc oxide layers

Chen

Wang

Zhu

et al. 2010

The Journal of Chemical Physics

View full text Add to dashboard Cite

We systematically explore the stability, bonding characteristics, and electronic and magnetic properties of two-dimensional ͑2D͒ few zinc oxide layers ͑few-ZnOLs͒ with or without fluorination by using density functional theory approach. The pristine few-ZnOLs favor stable planar hexagonal structures, which stem from their unique bonding characteristics: The intralayer Zn-O interaction is dominated by covalent bonding while the interaction between layers is weak ionic bonding. Furthermore, we demonstrate that fluorination from one side turns the planar few-ZnOLs back to the wurtzitelike corrugated structure, which enhances the stability of the 2D ZnO films. The fluorinated few-ZnOLs are ferromagnets with magnetic moments as high as 0.84, 0.87, 0.89, and 0.72 B per unit cell for the number of layers of N = 1, 2, 3, and 4, respectively. Most interestingly, the fluorination can also turn few-ZnOLs from semiconductor into half metallicity with a half-metal gap up to 0.56 eV. These excellent electronic and magnetic properties may open 2D ZnO based materials great opportunity in future spintronics.

show abstract

“…In the BN-like structure, both the Zn and O atoms are in almost the same atomic plane and are connected via the sp 2 hybridized bonds; consequently, the polar moment is canceled. This theoretical prediction was experimentally confirmed by the deposition of ultrathin ZnO films on Ag(111) [392,393]: Up to 2 ML, the ultrathin ZnO film is in the graphitic-like form with an atomically planar morphology; with further deposition, the ZnO film changes spontaneously in structure from graphite-like to bulk wurtzite, and simultaneously, the surface morphology becomes rougher and 3D islands appear. It should be mentioned that Ag(111) interacts with ZnO via the weak van der Waals forces, and the substrate simply acts as a mechanical support for the ZnO film.…”

Section: Structural Transformation From An Epitaxial Thin Film To Amentioning

confidence: 55%

Self-assembly of InAs quantum dots on GaAs(001) by molecular beam epitaxy

Jin

2015

Front. Phys.

View full text Add to dashboard Cite

Currently, the nature of self-assembly of three-dimensional epitaxial islands or quantum dots (QDs) in a lattice-mismatched heteroepitaxial growth system, such as InAs/GaAs(001) and Ge/Si(001) as fabricated by molecular beam epitaxy (MBE), is still puzzling. The purpose of this article is to discuss how the self-assembly of InAs QDs in MBE InAs/GaAs(001) should be properly understood in atomic scale. First, the conventional kinetic theories that have traditionally been used to interpret QD self-assembly in heteroepitaxial growth with a significant lattice mismatch are reviewed briefly by examining the literature of the past two decades. Second, based on their own experimental data, the authors point out that InAs QD self-assembly can proceed in distinctly different kinetic ways depending on the growth conditions and so cannot be framed within a universal kinetic theory, and, furthermore, that the process may be transient, or the time required for a QD to grow to maturity may be significantly short, which is obviously inconsistent with conventional kinetic theories. Third, the authors point out that, in all of these conventional theories, two well-established experimental observations have been overlooked: i) A large number of “floating” indium atoms are present on the growing surface in MBE InAs/GaAs(001); ii) an elastically strained InAs film on the GaAs(001) substrate should be mechanically unstable. These two well-established experimental facts may be highly relevant and should be taken into account in interpreting InAs QD formation. Finally, the authors speculate that the formation of an InAs QD is more likely to be a collective event involving a large number of both indium and arsenic atoms simultaneously or, alternatively, a morphological/structural transformation in which a single atomic InAs sheet is transformed into a three-dimensional InAs island, accompanied by the rehybridization from the sp 2-bonded to sp 3-bonded atomic configuration of both indium and arsenic elements in the heteroepitaxial growth system.

show abstract

Graphitic Nanofilms as Precursors to Wurtzite Films: Theory

Cited by 540 publications

References 19 publications

First-principles study of two-dimensional van der Waals heterojunctions

First-principles study of two-dimensional van der Waals heterojunctions

Fluorination induced half metallicity in two-dimensional few zinc oxide layers

Self-assembly of InAs quantum dots on GaAs(001) by molecular beam epitaxy

Contact Info

Product

Resources

About