Effect of Si doping on the electronic properties of BN monolayer

Gupta, Sanjeev K.; He, Haiying; Banyai, Douglas; Si, Mingsu; Pandey, Ravindra; Karna, Shashi P.

doi:10.1039/c4nr00159a

Cited by 43 publications

(25 citation statements)

References 36 publications

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“…It is evident ( Figure 1b)t hat the planarh -BN is an on-magnetics ystem with ab and gap of 4.48 eV.T hisi sv ery much in agreement with ar eported theoretical value of 4.44 eV. [54] However,t he calculated value is significantly lower than the experimental reported band gap of 5.76 eV. [55] We used the hybrid functionalH SE06 [46] to accurately calculate the electronic structures of pure h-BN ( Figure S1 in the Supporting Information), which has ab and gap of 5.57 eV.…”

Section: Resultssupporting

confidence: 77%

Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

Choudhuri

Pathak

2017

ChemPhysChem

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Metal‐free half‐metallicity is the subject of intense research in the field of spintronics devices. Using density functional theoretical calculations, atom‐thin hexagonal boron nitride (h‐BN)‐based systems are studied for possible spintronics applications. Ferromagnetism is observed in patterned C‐doped h‐BN systems. Interestingly, such a patterned C‐doped h‐BN exhibits half‐metallicity with a Curie temperature of approximately 324 K at a particular C‐doping concentration. It shows half‐metallicity more than metal‐free systems studied to date. Thus, such a BN‐based system can be used to achieve a 100 % spin‐polarised current at the Fermi level. Furthermore, this C‐doped system shows excellent dynamical, thermal, and mechanical properties. Therefore, a stable metal‐free planar ferromagnetic half‐metallic h‐BN‐based system is proposed for use in room‐temperature spintronics devices.

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Section: Resultssupporting

confidence: 77%

Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

Choudhuri

Pathak

2017

ChemPhysChem

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“…where ρ t is the electron density of the tip, ρ s is the electron density of the sample at the location of the tip. F(E) is the term to include the effect of thermally excited electrons as proposed by He et al [41][42][43][44] In order to mimic the scanning tunneling micriscope (STM) measurements, we use the constant current mode with the gold tip represented by a Au 13 cluster. The size of the STM images are (20 Å×20 Å), and a positive bias between the sample and the tip was applied.…”

Section: Tunneling Characteristicsmentioning

confidence: 99%

Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

2015

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Phosphorene, the monolayer form of (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an alternative route to the synthesis of phosphorene. In this research, the physical and chemical properties of phosphorene oxide including its formation by oxygen adsorption on the bare phosphorene was investigated. Analysis of the phonon dispersion curves finds stoichiometric and non-stoichiometric oxide configurations to be stable at ambient conditions, thus suggesting that the oxygen adsorption may not degrade the phosphorene. The nature of the band gap of the oxides depends on the degree of functionalization of phosphorene; an indirect gap is predicted for the non-stoichiometric configurations, whereas a direct gap is predicted for the stoichiometric oxide. Application of mechanical strain or an external electric field leads to tunability of the band gap of the phosphorene oxide. In contrast to the case of the bare phosphorene, dependence of the diode-like asymmetric current-voltage response on the degree of stoichiometry is predicted for the phosphorene oxide.

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“…Our approach is based on BTH approximation 30 , and has been successfully used to investigate tunneling characteristics of several nanomaterials including PbS quantum dot, MoS 2 and BN monolayers by our group 31,[41][42][43] . The cap of the tip used in scanning tunneling microscopy measurements (STM) was simulated by Au 13 …”

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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Effect of Si doping on the electronic properties of BN monolayer

Cited by 43 publications

References 36 publications

Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

Phosphorene oxide: stability and electronic properties of a novel two-dimensional material

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

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