First-principles study of the alkali earth metal atoms adsorption on graphene

Sun, Minglei; Tang, Wencheng; Ren, Qingqiang; Wang, Sake; Yu, Jin; Du, Yanhui; Zhang, Yajun

doi:10.1016/j.apsusc.2015.08.102

Cited by 94 publications

(40 citation statements)

References 62 publications

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“…The charge difference in the g-GaN/BlueP vdW heterostructure was calculated using Bader charge-population analysis. 14,[96][97][98] As shown in Fig. 7(a), the Ga atoms always act as a donor of electrons, and the charge transferred from the g-GaN layer to the BlueP layer is 0.0197 |e|, which causes a potential drop across the interface of the g-GaN/BlueP vdW heterostructure.…”

Section: Resultsmentioning

confidence: 99%

“…The oxidation and reduction reactions which take place at the surface of S2 and S1, respectively, are helpful for separation of the photogenerated electrons and holes. Ever since graphene (G) unlocked the eld of 2D materials because of its excellent properties, [13][14][15][16][17][18][19][20][21][22][23][24][25] other 2D materials, such as transition-metal dichalcogenides (TMDs) [26][27][28] and phosphorene, [28][29][30] have also attracted wide attention. In particular, blue phosphorus (BlueP), a G-like material, has been a subject of investigations owing to its wide fundamental bandgap, 31 stable honeycomb structure, 32 high mobility, 33,34 and novel thermal and thermomechanical characteristics.…”

Section: Introductionmentioning

confidence: 99%

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Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

et al. 2019

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

et al. 2019

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“…5(a). 63 Alkali and alkaline earth metals are good sources of n-type doping of graphene 63,67,75 due to their ability to easily evolve electrons without destroying the electronic properties of graphene. The adsorption of potassium (K) atom on both graphene and carbon nanotubes (CNTs) demonstrates the presence of long range electrostatic interactions between K and graphene.…”

Section: Modulation Via Metals and Non-metalsmentioning

confidence: 99%

Modulating the electronic and magnetic properties of graphene

et al. 2017

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Graphene, an sp2 hybridized single sheet of carbon atoms organized in a honeycomb lattice, is a zero band gap semiconductor or semimetal. This emerging material has been the subject of recent intensive research due to the novelty of its structural, electronic, optical, mechanical, and magnetic properties. Due to these properties, graphene is a favorable material for the fabrication of electronic devices, transparent electrodes, spintronics devices, and a growing array of several other applications that explore the potential of this marvelous material. However, the lack of intrinsic band gap and nonmagnetic nature of graphene limit its practical applications in the widely expanding field of carbon-based devices. To take advantage of the hidden potential of this material, numerous techniques have been developed to tailor its electronic and magnetic properties. These methods include the mutual interaction between graphene layer and its substrate, doping with surface adatoms, substitutional doping, vacancy creation, and edges and strain manipulation. Herein, an overview of recently emerging innovative techniques adopted to tailor the electronic and magnetic properties of graphene is presented. The limitations, possible directions for future research and applications in diverse fields of these methods are also mentionedpublishersversionPeer reviewe

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“…The discovery of single-layer graphene has drawn ag reat deal of scientific attentiond ue to its variety of favourable physical properties [1][2][3] ando pportunities to modulate those properties by means of impurities. [4][5][6][7][8][9] Nevertheless, the absence of a band gap is am ajor shortcoming for electronic technologies that typically require semiconducting materials to controllably switch conductivities on and off. [10][11][12][13][14] This intrinsic limitation, accompanied by the unique planar confinemento fc hargea nd heat transport of 2D materials, has compelled researchers to seek alternatives.…”

Section: Introductionmentioning

confidence: 99%

Electronic Properties of h‐BCN–Blue Phosphorene van der Waals Heterostructures

et al. 2018

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Van der Waals heterostructures, a new class of materials made of a vertically selective assembly of various 2D monolayers held together by van der Waals forces, have attracted a great deal of attention due to their promise to deliver novel electronic and optoelectronic properties that are not achievable by using individual 2D crystals. Using density functional theory (DFT), it is revealed that van der Waals heterostructures composed of monolayers of hexagonal boron nitride (h-BN) and the latest P allotrope blue phosphorus (blue phosphorene, BlueP) forms a straddling type I band offset for which the band edges exclusively belong to BlueP. This feature enables h-BN to act as a protective coating material to resolve the air instability of BlueP. Furthermore, substitutional doping of C into h-BN (h-BCN) at a suitable concentration induces h-BCN-BlueP into staggered type II band offset. The type II band alignment triggered by the intensified built-in electric field across the sheets implies improved carrier mobility and the suppressed recombination of photogenerated hole pairs. These major benefits can pave the way for the potential functionality of h-BCN-BlueP to be exploited for efficient photovoltaic devices.

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First-principles study of the alkali earth metal atoms adsorption on graphene

Cited by 94 publications

References 62 publications

Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

Modulating the electronic and magnetic properties of graphene

Electronic Properties of h‐BCN–Blue Phosphorene van der Waals Heterostructures

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