Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties

Sivek, Jozef; Şahin, Hasan; Partoens, B.; Peeters, F. M.

doi:10.1103/physrevb.87.085444

Cited by 205 publications

(172 citation statements)

References 40 publications

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“…In the AFM state, due to the staggered spin polarization of the up and down spins, the sublattice potentials for the up and down spin are also staggered [15,18]. conductance peak of height 2G 0 on the lower edge of the conductance gap in the P configuration as shown in Fig.…”

Section: B Afm Configurationmentioning

confidence: 98%

Spin-dependent ballistic transport properties and electronic structures of pristine and edge-doped zigzag silicene nanoribbons: large magnetoresistance

Chen

Wang

Vasilopoulos

et al. 2014

Phys. Chem. Chem. Phys.

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The electronic structure and conductance of substitutionally edge-doped zigzag silicene nanoribbons (ZSiNRs) are investigated using the nonequilibrium Green's function method combined with the density functional theory. Two-probe systems of ZSiNRs in both ferromagnetic and antiferromagnetic states are considered. Doping effects of elements from groups III and V, in a parallel or antiparallel magnetic configuration of the two electrodes, are discussed. Switching on and off the external magnetic field, we may convert the metallic ferromagnetic ZSiNRs into insulating antiferromagnetic ZSiNRs. In the ferromagnetic state, even-or odd-width ZSiNRs exhibit a drastically different magnetoresistance. In an odd-width edge-doped ZSiNR a large magnetoresistance occurs compared to that in a pristine ZSiNR. The situation is reversed in even-width ZSiNRs. These phenomena result from the drastic change of the conductance in the antiparallel configuration.

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Section: B Afm Configurationmentioning

confidence: 98%

Spin-dependent ballistic transport properties and electronic structures of pristine and edge-doped zigzag silicene nanoribbons: large magnetoresistance

Chen

Wang

Vasilopoulos

et al. 2014

Phys. Chem. Chem. Phys.

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“…show that B or C adatoms prefer to occupy the lattice sites inducing significant distortion in the 2D lattice of siliciene 38,39 . On the other hand, N, O and F adatoms prefer the surface sites form sp 2 -like bonds with three neighboring P atoms; one of the neighboring P atoms (the one was repelled away from its original site) has an unpaired electron in the 2p orbit (Figure 4(a)) which induces magnetic moment in the system.…”

Section: Figure 4 a Schematic Illustration Of Adsorption Of Adatoms mentioning

confidence: 99%

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

Wang

Pandey

Karna

2015

Applied Physics Letters

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Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp 3 bonds of phosphorene, and reside at the interstitial sites in the 2D lattice by forming sp 2 like bonds with the native atoms. On the other hand, N, O and F, which are more electronegative than P, prefer the surface sites by attracting the lone pairs of phosphorene. B, N and F adsorption will also introduce local magnetic moment to the lattice.Moreover, B, C, N and F adatoms will modify the band gap of phosphorene yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization, and provide the physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices. 3Phosphorene is the monolayer form of the black phosphorus. Since the interlayer interaction in the bulk black phosphorus is dominated by the van der Waals forces, phosphorene could be obtained by exfoliating from the bulk lattice 1-4 . In fact, a few layer of phosphorene is successfully exfoliated and exploited for applications in electronic devices 1 .Recently, it has been demonstrated that phosphorene-based transistors possess a larger current on/off ratio compared to graphene-based transistors and higher charge mobility than

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“…22 This buckled structure makes it possible for the band gap of silicene to be tuned more intensively with an external electric field 38 and with binding adsorbates 39 as compare to graphene. 40 Furthermore, silicene shows a considerably higher chemical reactivity for atoms [41][42][43][44][45][46] and molecules [47][48][49][50][51] adsorption than graphene due its buckled formation with a great deal of potential applications for silicene based nanoelectronic devices, 52 Li-ion storage batteries, hydrogen storage, 45 thin film solar cell absorbers, 46 hydrogen separation membranes, 47 and molecule sensors. [49][50][51] Similar to graphene, silicene is a zero band gap semimetal.…”

Section: Introductionmentioning

confidence: 99%

A theoretical study of gas adsorption on silicene nanoribbons and its application in a highly sensitive molecule sensor

2016

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Inspired by the recent successes in the development of two-dimensional based gas sensors capable of single gas molecule detection, we investigate the adsorption of gas molecules (N2, NO, NO2, NH3, CO, CO2, CH4, SO2, and H2S) on silicene nanoribbons (SiNRs) using density functional theory (DFT) and nonequilibrium Green's function (NEGF) methods. The most stable adsorption configurations, adsorption sites, adsorption energies, charge transfer, quantum conductance modulation, and electronic band structures of all studied gas molecules on SiNRs are studied. Our results indicate that NO, NO2, and SO2 are chemisorbed on SiNRs via strong covalent bonds, suggesting its potential application for disposable gas sensors. In addition, CO and NH3 are chemisorbed on SiNRs with moderate adsorption energy, alluding to its suitability as a highly sensitive gas sensor. The quantum conductance is detectably modulated by chemisorption of gas molecules which can be attributed to the charge transfer from the gas molecule to the SiNR. Other studied gases are physisorbed on SiNRs via van der Waals interactions. It is also found that the adsorption energies are enhanced by doping SiNRs with either B or N atom. Our results suggest that SiNRs show promise in gas molecule sensing applications.

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Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties

Cited by 205 publications

References 40 publications

Spin-dependent ballistic transport properties and electronic structures of pristine and edge-doped zigzag silicene nanoribbons: large magnetoresistance

Spin-dependent ballistic transport properties and electronic structures of pristine and edge-doped zigzag silicene nanoribbons: large magnetoresistance

Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

A theoretical study of gas adsorption on silicene nanoribbons and its application in a highly sensitive molecule sensor

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