arXiv subjects

Vidar Gudmundsson

Publications and source records attributed to Vidar Gudmundsson.

At least 55 records · Page 3Linked to original sources

arXiv2021

Properties of BC$_6$N monolayer derived by first-principle computation: Influences of interactions between dopant atoms

The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N dopant atoms, the electron charge distribution is highly localized along the B-N bonds, while for a weaker attractive interaction the electrons are delocalized along the entire hexagonal ring of BC$_6$N. Furthermore, when both B and N atoms are doped at the same site of the hexagon, the breaking of the sub-lattice symmetry is low producing a small bandgap. In contrast, if the dopant atoms are at different sites, a high sub-lattice symmetry breaking is found leading to a large bandgap. The influences of electron localization/delocalization and the tunable bandgap on thermal behaviors such as the electronic thermal conductivity, the Seebeck coefficient, and the figure of merit, and optical properties such as the dielectric function, the excitation spectra, the refractive index, the electron energy loss spectra, the reflectivity, and the optical conductivity are presented. An enhancement with a red shift of the optical conductivity at low energy range is seen while a reduction at the high energy range is found indicating that the BC$_6$N structure may be useful for optoelectronic devices in the low energy, visible range.

cond-mat.mes-hall↗

arXiv2021

Study of BC$_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms

We study the effects of an attractive interaction between the boron (B) and the nitrogen (N) atoms doped in a bilayer graphene (BLG), BC$_{14}$N, on the electronic, the thermal and the optical properties for two different types of a doping process: First, both the B and the N atoms are doped in the same layer while the other layer is undoped. Second, the B and N atoms are doped in both layers. An attractive interaction between the B and N atoms does not influence the interlayer interaction in the first case, while it does in the second case. We find that the strong B-N attractive interaction in one layer induces metallic behavior due to the crossing of the valence band and the Fermi energy, while the strong attractive interaction between both layers induces a semiconductor property arising from the emergence a bandgap. We therefore confirm that the metallic-like BLG is not a good material for thermal devices because it has a low figure of merit, while we notice that the semiconductor-like BLG has a high Seebeck coefficient and figure of merit as well as a low thermal conductivity. The strong attractive interaction of the B-N atoms between the layers gives rise to a prominent peak to appear in dielectric function, the excitation and the absorption spectra in the low energy, visible range, while a very weak peak is seen in the case of a strong attractive interaction between the B and N doped in one layer. Controlling the B and N atomic configurations in the BLG may help to improve the material for use in both thermoelectric and optoelectronic devices.

cond-mat.mes-hall↗

arXiv2021

Role of interlayer spacing on electronic, thermal and optical properties of BN-codoped bilayer graphene:\break Influence of the interlayer and the induced dipole-dipole interactions

We demonstrate that the electronic, thermal, and optical properties of a graphene bilayer with boron and nitrogen dopant atoms can be controlled by the interlayer distance between the layers in which the interaction energy and the van der Waals interaction between the dopant atoms play an essential role. We find a conversion of an AA- to an AB-stacked bilayer graphene caused by the repulsive interaction between dopant atoms. At a short interlayer distance, a strong repulsive interaction inducing a strong electric dipole moment of the dopant atoms is found. This gives rise to a breaking of the high symmetry, opening up a bandgap. Consequently, a considerable change in thermoelectric properties such as the Seebeck coefficient and the figure of merit are seen. The repulsive interaction is reduced by increasing the interlayer distance, and at a large interlayer distance the conversion process of the stacking order vanishes. A small bandgap is found leading to a low Seebeck coefficient and a figure of merit. For both short and large interlayer distances, a prominent peak in the optical response is found in the visible range and the peak position is inversely proportional to the interlayer distance.

cond-mat.mes-hall↗

arXiv2021

Conversion of the stacking orientation of bilayer graphene due to \break the interaction of BN-dopants

A conversion of AA- to AB-stacking bilayer graphene (BLG) due to interlayer interaction is demonstrated. Two types of interlayer interactions, an attractive and a repulsive, between the Boron and Nitrogen dopant atoms in BLG are found. In the presence of the attractive interaction, an AA-stacking of BN-codoped BLG is formed with a less stable structure leading to weak mechanical properties of the system. Low values of the Young modulus, the ultimate strength and stress, and the fracture strength are observed comparing to a pure BLG. In addition, the attractive interaction induces a small bandgap that deteriorates the thermal and optical properties of the system. In contrast, in the presence of a repulsive interaction between the B and N atoms, the AA-stacking is converted to a AB-stacking with a more stable structure. Improved mechanical properties such as higher Young modulus, the ultimate strength and stress, fracture strength are obtained comparing to the AA-stacked BN-codoped BLG. Furthermore, a larger bandgap of the AB-stacked bilayer enhances the thermal and the optical characteristics of the system.

cond-mat.mes-hall↗

arXiv2020

Self-induction and magnetic effects in electron transport through a photon cavity

We explore higher order dynamical effects in the transport through a two-dimensional nanoscale electron system embedded in a three-dimensional far-infrared photon cavity. The nanoscale system is considered to be a short quantum wire with a single circular quantum dot defined in a GaAs heterostructure. The whole system, the external leads and the central system are placed in a constant perpendicular magnetic field. The Coulomb interaction of the electrons, the para- and diamagnetic electron-photon interactions are all treated by a numerically exact diagonalization using step-wise truncations of the appropriate many-body Fock spaces. We focus on the difference in transport properties between a description within an electric dipole approximation and a description including all higher order terms in a single photon mode model. We find small effects mostly caused by an electrical quadrupole and a magnetic dipole terms that depend strongly on the polarization of the cavity field with respect to the transport direction and the photon energy. When the polarization is aligned along the transport direction we find indications of a weak self-induction that we analyze and compare to the classical counterpart, and the self-energy contribution of high-order interaction terms to the states the electrons cascade through on their way through the system. Like expected the electron-photon interaction is well described in the dipole approximation when it is augmented by the lowest order diamagnetic part for a nanoscale system in a cavity in an external magnetic field.

cond-mat.mes-hall↗

arXiv2020

Spin-polarised DFT modeling of electronic, magnetic, thermal and optical properties of silicene doped with transition metals

The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease the buckling degree of the silicene structure caused by the interaction between the dopant TM atoms and the Si atoms in the silicene layer plane which is quite strong. In some TM-silicenes, parallel bands and the corresponding van Hove singularities are observed in the electronic band structure without and with spin-polarization. These parallel bands are the origin of most of the transitions in the visible and the UV regions. A high Seebeck coefficient is found in some TM-silicene without spin-polarization. In the presence of emergent spin-polarization, a reduction or a magnification of the Seebeck coefficient is seen due to a spin-dependent phase transition. We find that the preferred state is a ferromagnetic state with a very high Curie temperature. We observe a strong interaction and large orbital hybridization between the TM atoms and the silicene. As a result, a high magnetic moment emerges in TM-silicene. Our results are potentially beneficial for thermospin, and optoelectronic nanodevices.

cond-mat.mes-hall↗

arXiv2020

Interlayer interaction controlling the properties of AB- and AA-stacked bilayer graphene-like BC$_{14}$N and Si$_{2}$C$_{14}$

We model bilayer graphene-like materials with Si$_2$C$_{14}$ and BC$_{14}$N stoichiometry, where the interlayer interactions play important roles shaping the physical properties of the systems. We find the interlayer interaction in Si$_2$C$_{14}$ to be repulsive due to the interaction of Si-Si atoms, and in BC$_{14}$N it is attractive due to B and N atoms for both the AA- and the AB-stacking. The repulsive interlayer interaction opens up a bandgap in Si$_2$C$_{14}$ while the attractive interlayer interaction in BC$_{14}$N induces a small indirect bandgap or overlaping of the valence conduction bands. Furthermore, the repulsive interaction decreases the Young modulus while the attractive interaction does not influence the Young modulus much. The stress-strain curves of both the AA- and the AB-stackings are suppressed compared to pure graphine bilayers. The optical response of Si$_2$C$_{14}$ is very sensitive to an applied electric field and an enrichment in the optical spectra is found at low energy. The enrichment is attributed to the bandgap opening and increased energy spacing between the $π{\text -}π^*$ bands. In BC$_{14}$N, the optical spectra are reduced due to the indirect bandgap or the overlapping of the $π{\text -}π^* $ bands. Last, a high Seebeck coefficient is observed due to the presence of a direct bandgap in Si$_2$C$_{14}$, while it is not much enhanced in BC$_{14}$N.

cond-mat.mes-hall↗

arXiv2020

Properties of BSi$_6$N monolayers derived by first-principle computation

The buckling effects due to BN-bonds in BN-codoped silicene, BSi$_6$N, on structural stability, electronic band structure, and mechanical, thermal and optical properties are studied systematically by first-principle calculations within density functional theory. In the presence of BN-bonds, a high warping in BSi$_6$N indicating a high buckling effect is found due to the presence of a repulsive interaction between B and N atoms. It thus breaks the sublattice symmetry of silicene and opens up a bandgap. The high buckling of BSi$_6$N leads to a decrease in its stiffness and thus induces fractures at small values of applied strain. The finite bandgap caused by the BN-bonds leads to enhancement of the Seebeck coefficient and the figure of merit, and induces a redshift of a peak in the dielectric response. By increasing the distance between the B and N atoms i.e. for the BSi$_6$N without BN-bonds, a flatter BSi$_6$N is found compared to pristine silicene. The stiffness of the structure and the ultimate strain are increased. The breaking of the sublattice symmetry is very weak and a very small bandgap is revealed. As a result, the Seebeck coefficient and the figure of merit stay very small. A reduction in the optical response is seen due to an indirect bandgap.

cond-mat.mtrl-sci↗

arXiv2020

Electronic, thermal, and optical properties of graphene like SiC$_x$ structures: Significant effects of Si atom configurations

We investigate the electronic, thermal, and optical characteristics of graphene like SiC$_x$ structure using model calculations based on density functional theory. The change in the energy bandgap can be tuned by the Si atomic configuration, rather than the dopants ratio. The effects of the concentration of the Si atoms and the shape of supercell are kept constant, and only the interaction effects of two Si atoms are studied by varying their positions. If the Si atoms are at the same sublattice positions, a maximum bandgap is obtained leading to an increased Seebeck coefficient and figure of merit. A deviation in the Wiedemann-Franz ratio is also found, and a maximum value of the Lorenz number is thus discovered. Furthermore, a significant red shift of the first peak of the imaginary part of the dielectric function towards the visible range of the electromagnetic radiation is observed. On the other hand, if the Si atoms are located at different sublattice positions, a small bandgap is seen because the symmetry of sublattice remains almost unchanged. Consequently, the Seebeck coefficient and the dielectric function are only slightly changed compared to pristine graphene. In addition, the electron energy loss function is suppressed in Si-doped graphene. These unique variations of the thermal and the optical properties of Si-doped graphene are of importance to understand experiments relevant to optoelectronic applications.

cond-mat.mes-hall↗

arXiv2020

Modeling electronic, mechanical, optical and thermal properties of graphene-like BC$_6$N materials: Role of prominent BN-bonds

We model monolayer graphene-like materials with BC$_6$N stoichiometry where the bonding between the B and the N atoms plays an important role for their physical and chemical properties. Two types of BC$_6$N are found based on the BN bonds: In the presence of BN bonds, an even number of $π$-bonds emerges indicating an aromatic structure and a large direct bandgap appears, while in the absence of BN bonds, an anti-aromatic structure with an odd-number of $π$-bonds is found resulting a direct small bandgap. The stress-strain curves shows high elastic moduli and tensile strength of the structures with BN-bonds, compared to structures without BN-bonds. Self-consistent field calculations demonstrate that BC$_6$N with BN-bonds is energetically more stable than structures without BN-bonds due to a strong binding energy between the B and the N atoms, while their phonon dispersion displays that BC$_6$N without BN-bonds has more dynamical stability. Furthermore, all the BC$_6$N structures considered show a large absorption of electromagnetic radiation with polarization parallel to the monolayers in the visible range. Finer detail of the absorption depend on the actual structures of the layers. A higher electronic thermal conductivity and specific heat are seen in BC$_6$N systems caused by hot carrier--assisted charge transport. This opens up a possible optimization for bolometric applications of graphene based material devices.

cond-mat.mes-hall↗

arXiv2020

Effects of bonded and non-bonded B/N codoping of graphene on its stability,\break interaction energy, electronic structure, and power factor

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms induces an attractive interaction and thus opens up the bandgap. Consequently, the power factor is enhanced. Additionally, bonded B or N atoms in doped graphene generate a repulsive interaction leading to a diminished bandgap, and thus a decreased power factor. We emphasis that enhancement of the power factor is not very sensitive to the concentration of the boron and nitrogen atoms, but it is more sensitive to the positions of the B or N atoms in ortho, meta, and para positions of the hexagonal structure of graphene. In the B and N codoped graphene, the non-bonded dopant atoms have a weak attractive interaction and interaction leading to a small bandgap, while bonded doping atoms cause a strong attractive interaction and a large bandgap. As a result, the power factor of the graphene with non-bonded doping atoms is reduced while it is enhanced for graphene with bonded doping atoms.

cond-mat.mes-hall↗

arXiv2019

Back-action effects in cavity-coupled quantum conductors

We study the electronic transport through a pair of distant nanosystems ($S_a$ and $S_b$) embedded in a single-mode cavity. Each system is connected to source and drain particle reservoirs and the electron-photon coupling is described by the Tavis-Cummings model. The generalized master equation approach provides the reduced density operator of the double-system in the dressed-states basis. It is shown that the photon-mediated coupling between the two subsystems leaves a signature on their transient and steady-state currents. In particular, a suitable bias applied on subsystem $S_b$ induces a photon-assisted current in the other subsystem $S_a$ which is otherwise in the Coulomb blockade. We also predict that a transient current passing through one subsystem triggers a charge transfer between the optically active levels of the second subsystem even if the latter is not connected to the leads. As a result of back-action, the transient current through the open system develops Rabi oscillations (ROs) whose period depends on the initial state of the closed system.

cond-mat.mes-hall↗

arXiv2019

Silicon on a graphene nanosheet with triangle- and dot-shape: Electronic structure, specific heat, and thermal conductivity from first-principle calculations

The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are studied, a triangular and a dot shape. The silicon doping of a graphene nanosheet, with the silicon atoms arranged in a triangular configuration in ortho- and para-positions, opens up a band gap transforming the sheet to a semiconducting material. The opening of the band gap is caused by the presence of the repulsion force between the silicon and carbon atoms decreasing the density of states around the Fermi energy. Consequently, the specific heat and the thermal conductivity of the system are suppressed. For graphene nanosheet doped with a dot-like configuration of silicon atoms, at the ortho-, meta-, and para-positions, the valence band crosses the Fermi level. This doping configuration increases the density of state at the Fermi level, but mobile charge are delocalized and diminished around the silicon atoms. As a result, the specific heat and the thermal conductivity are enhanced. Silicon substitutionally doped graphene nanosheets may be beneficial for photovoltaics and can further improve solar cell devices by controlling the geometrical configuration of the underlying atomic systems.

cond-mat.mes-hall↗

arXiv2019

The interplay of electron-photon and cavity-environment coupling on the electron transport through a quantum dot system

We theoretically investigate the characteristics of the electron transport through a two-dimensionala quantum dot system in the $xy$-plane coupled to a photon cavity and a photon reservoir, the environment. The electron-photon coupling, $g_γ$, and the cavity-reservoir coupling, $κ$, are tuned to study the system in the weak, $g_γ \leq κ$, and the strong coupling regime, $g_γ > κ$. An enhancement of current is both seen with increasing $g_γ$ and $κ$ in the weak coupling regime for both $x$- and $y$-polarization of the photon field. This is a direct consequence of the Purcell effect. The current enhancement is due to the contribution of the photon replica states to the electron transport in which intraband transitions play an important role. The properties of the electron transport are drastically changed in the strong coupling regime with an $x$-polarized photon field in which the current is suppressed with increasing $g_γ$, but it is still increasing with $κ$. This behavior of the current is related to the population of purely electronic states and depopulation of photon replica states.

cond-mat.mes-hall↗

arXiv2019

Generalized Master Equation Approach to Time-Dependent Many-Body Transport

We recall theoretical studies on transient transport through interacting mesoscopic systems. It is shown that a generalized master equation (GME) written and solved in terms of many-body states provides the suitable formal framework to capture both the effects of the Coulomb interaction and electron--photon coupling due to a surrounding single-mode cavity. We outline the derivation of this equation within the Nakajima-Zwanzig formalism and point out technical problems related to its numerical implementation for more realistic systems which can neither be described by non-interacting two-level models nor by a steady-state Markov-Lindblad equation. We first solve the GME for a lattice model and discuss the dynamics of many-body states in a two-dimensional nanowire, the dynamical onset of the current-current correlations in electrostatically coupled parallel quantum dots and transient thermoelectric properties. Secondly, we rely on a continuous model to get the Rabi oscillations of the photocurrent through a double-dot etched in a nanowire and embedded in a quantum cavity. A~many-body Markovian version of the GME for cavity-coupled systems is also presented.

cond-mat.mes-hall↗

arXiv2019

Cavity-photon induced high order transitions between ground states of quantum dots

We show that quantum electromagnetic transitions to high orders are essential to describe the time-dependent path of a nanoscale electron system in a Coulomb blockage regime when coupled to external leads and placed in a three-dimensional rectangular photon cavity. The electronic system consists of two quantum dots embedded asymmetrically in a short quantum wire. The two lowest in energy spin degenerate electron states are mostly localized in each dot with only a tiny probability in the other dot. In the presence of the leads we identify a slow high order transition between the ground states of the two quantum dots. The Fourier power spectrum for photon-photon correlations in the steady state shows a Fano-type of a resonance for the frequency of the slow transition. Full account is taken of the geometry of the multi-level electronic system, and the electron-electron Coulomb interactions together with the para- and diamagnetic electron-photon interactions are treated with step wise exact numerical diagonalization and truncation of appropriate many-body Fock spaces. The matrix elements for all interactions are computed analytically or numerically exactly.

cond-mat.mes-hall↗

arXiv2019

Manifestation of the Purcell effect in current transport through a dot-cavity-QED system

We study the transport properties of a wire-dot system coupled to a cavity and a photon reservoir. Tuning the photon energy, Rabi-resonant states emerge and in turn resonant current peaks are observed. We demonstrate the effects of the cavity-photon reservoir coupling, the mean photon number in the reservoir, the electron-photon coupling and the photon polarization on the intraband transitions occurring between the Rabi-resonant states, and on the corresponding resonant current peaks. The Rabi-splitting can be controlled by the photon polarization and the electron-photon coupling strength. In the selected range of parameters, we observe the results of the Purcell effect enhancing the current peaks through the cavity by increasing the cavity-reservoir coupling, while they decrease with increasing the electron-photon coupling. In addition, the resonant current peaks are also sensitive to the mean number of photons in the reservoir.

cond-mat.mes-hall↗

arXiv2019

The photocurrent generated by photon replica states of an off-resonantly coupled dot-cavity system

Transport properties of a quantum dot coupled to a photon cavity are investigated using a quantum master equation in the steady-state regime. In the off-resonance regime, when the photon energy is smaller than the energy spacing between the lowest electron states of the quantum dot, we calculate the current that is generated by photon replica states as the electronic system is pumped with photons.Tuning the electron-photon coupling strength, the photocurrent can be enhanced by the influences of the photon polarization, and the cavity-photon coupling strength of the environment. We show that the current generated through the photon replicas is very sensitive on the photon polarization, but it is not strongly dependent on the average number of photons in the environment.

cond-mat.mes-hall↗