115 research outputs found
Effects of extrinsic point defects in phosphorene: B, C, N, O and F Adatoms
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 sp3 bonds of phosphorene, and reside at the
interstitial sites in the 2D lattice by forming sp2 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
Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes
Group-V elemental monolayers including phosphorene are emerging as promising
2D materials with semiconducting electronic properties. Here, we present the
results of first principles calculations on stability, mechanical and
electronic properties of 2D antimony (Sb), antimonene. Our calculations show
that free-standing {\alpha} and \b{eta} allotropes of antimonene are stable and
semiconducting. The {\alpha}-Sb has a puckered structure with two atomic
sub-layers and \b{eta}-Sb has a buckled hexagonal lattice. The calculated Raman
spectra and STM images have distinct features thus facilitating
characterization of both allotropes. The \b{eta}-Sb has nearly isotropic
mechanical properties while {\alpha}-Sb shows strongly anisotropic
characteristics. An indirect-direct band gap transition is expected with
moderate tensile strains applied to the monolayers, which opens up the
possibility of their applications in optoelectronics
Degradation of Phosphorene in Air: Understanding at Atomic Level
Phosphorene is a promising two dimensional (2D) material with a direct band
gap, high carrier mobility, and anisotropic electronic properties.
Phosphorene-based electronic devices, however, are found to degrade upon
exposure to air. In this paper, we provide an atomic level understanding of
stability of phosphorene in terms of its interaction with O2 and H2O. The
results based on density functional theory together with first principles
molecular dynamics calculations show that O2 could spontaneously dissociate on
phosphorene at room temperature. H2O will not strongly interact with pristine
phosphorene, however, an exothermic reaction could occur if phosphorene is
first oxidized. The pathway of oxidation first followed by exothermic reaction
with water is the most likely route for the chemical degradation of the
phosphorene-based devices in air
Phosphorene Oxide: Stability and electronic properties of a novel 2D material
Phosphorene, the monolayer form of the (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 synthesis of phosphorene. In this letter, we
investigate physical and chemical properties of the phosphorene oxide including
its formation by the oxygen adsorption on the bare phosphorene. Analysis of the
phonon dispersion curves finds stoichiometric and non-stoichiometric oxide
configurations to be stable at ambient conditions, thus suggesting that the
oxygen absorption may not degrade the phosphorene. The nature of the band gap
of the oxides depends on the degree of the functionalization of phosphorene;
indirect gap is predicted for the non-stoichiometric configurations whereas a
direct gap is predicted for the stoichiometric oxide. Application of the
mechanical strain and 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
Electronic Structure Calculations of Static Hyper(Polarizabilities) of Substrate-Supported Group-IV and -V Elemental Monolayers
The substrate-induced effects on the polarizability (α) and first dipole hyperpolarizability (β) of group-IV (i.e., graphene, silicene, germanene, stanene) and group-V (i.e., phosphorene, arsenene, antimonene, and bismuthene) elemental monolayer nanoflakes are investigated. Density functional theory calculations show that these monolayers are bound with varying degrees of interaction strength with the Ag(111) substrate surface. Calculated dipole moment and β values are zero for the centrosymmetric configurations of the pristine elemental monolayers. On the other hand, substrate-induced changes in the electronic densities at the interface lead to substantially enhanced values of β, making these materials attractive for applications in the next-generation photonic technologies at the nanoscale
Spin-polarized electron transport of a self-assembled organic monolayer on a Ni(111) substrate: An organic spin switch
Using density functional theory and the Bardeen, Tersoff, and Hamann formalism we have calculated spin-polarized electron transport in a system involving a nonbonded magnetic probe tip and a self-assembled monolayer (SAM) of benzene-1,4-dithiol on a Ni(111) substrate. A significantly higher tunneling current is obtained for a configuration in which the spin of the probe tip is aligned parallel to that of the substrate than for a configuration with antiparallel alignment—an effect prerequisite for an organic spin switch
First-principles study of strain-induced modulation of energy gaps of graphene/BN and BN bilayers
First-principles calculations based on density functional theory are performed on graphene/BN and BN bilayers to investigate the effect of the strain on their energy gaps. For the graphene/BN bilayer, the bands have characteristic graphenelike features with a small band gap at K. Application of strain modulates the band gap, whose magnitude depends on the strength of interaction between constituent monolayers. For the BN bilayer, on the other hand, a large band gap is predicted, which remains nearly the same for small strains. The increased inhomogeneity in charge density of different carbon sublattices due to a stronger interplanar interaction is the cause of the predicted variation in the band gap with strains applied along the perpendicular direction in the graphene/BN bilayer
Applicability of carbon and boron nitride nanotubes as biosensors: Effect of biomolecular adsorption on the transport properties of carbon and boron nitride nanotubes
The effect of molecular adsorption on the transport properties of single walled carbon and boron nitride nanotubes (CNTs and BNNTs) is investigated using density functional theory and nonequilibrium Green’s function methods. The calculated I-V characteristics predict noticeable changes in the conductivity of semiconducting BNNTs due to physisorption of nucleic acid base molecules. Specifically, guanine which binds to the side wall of BNNT significantly enhances its conductivity by introducing conduction channels near the Fermi energy of the bioconjugated system. For metallic CNTs, a large background current masks relatively small changes in current due to the biomolecular adsorption. The results therefore suggest the suitability of BNNTs for biosensing applications
- …