arXiv subjects

Didier Mayou

Publications and source records attributed to Didier Mayou.

At least 19 recordsLinked to original sources

arXiv2025

The uncharted space of non-Hermitian solutions to the Hartree-Fock and Kohn-Sham equations

Many problems in physical chemistry involve systems that are coupled to an environment, such as a molecule interacting with an adjacent surface, possibly resulting in meta-stable molecular states where electron density is transferred to the surface. Such systems can be described by non-Hermitian quantum mechanics (NHQM), where the Hamiltonian includes dissipative terms. Within NHQM, one can also formulate the Hartree-Fock (HF) and Kohn-Sham (KS) methods and, as in the conventional theory, an effective independent-particle picture is employed. The crucial observation of the present work is that even for systems that are not coupled to an environment, in the HF or KS equation a single electron is coupled to a bath of the remaining electrons which can act as an environment, opening up the possibility for the exchange of current density between the one-electron and the remaining N-1 electron system. The corresponding self-consistent states represent a new uncharted space of solutions to the HF and KS equations. We show that the additional solutions can have a physical interpretation and thus extend the range of problems HF and KS can be applied to. If open-system HF and KS calculations are performed, the new class of solutions is always encountered but this has also not been noted previously.

quant-ph↗

arXiv2025

Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals

In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These states are always indicative of some form of confinement and have consequences on the electronic properties. A first part is devoted to the cases where this confinement is due to the long-range geometry of the defect-free structure. We have thus studied periodic approximant structures of quasiperiodic Penrose and octagonal tilings, and twisted bilayers of graphene (TBG) or transition metal dichalcogenides (TMDs) whose rotation angle between the two layers assumes a special value, called "magic angle". In these materials, the flat bands correspond to electronic states distributed over a very large number of atoms (several hundreds or even thousands of atoms). We have shown that their electronic transport properties cannot be described by usual Bloch-Boltzmann theories, because the interband terms of the velocity operator dominate the intraband terms as far as quantum diffusion is concerned. In the case of TBG, flat bands can induce a magnetic state and other electron-electron correlation effects. The second part focuses on two-dimensional nanomaterials in the presence of local point defects that cause resonant electronic states (vacancies, adsorbed atoms or molecules). We present studies on monolayer graphene, twisted or Bernal bilayer graphene, carbon nanotubes, monolayer and multilayer black phosphorene, and monolayer TMDs. A recent result is the discovery that the selective functionalization of a Bernal bilayer graphene sublattice leads to a metallic or insulating behavior depending on the functionalized sublattice type. This result suggests that functionalization can be a key parameter to control the electronic properties of 2D materials.

cond-mat.mes-hall↗

arXiv2024

Stochastic quantum models for the dynamics of power grids

While electric power grids play a key role in the decarbonization of society, it remains unclear how recent trends, such as the strong integration of renewable energies, can affect their stability. Power oscillation modes, which are key to the stability of the grid, are traditionally studied numerically with the conventional view-point of two regimes of extended (inter-area) or localized (intra-area) modes. In this article we introduce an analogy based on stochastic quantum models and demonstrate its applicability to power systems. We show from simple models that at low frequency the mean free path induced by disorder is inversely cubic in the frequency. This stems from the Courant-Fisher-Weyl theorem, which predicts a strong protection of the lowest frequency modes from disorder. As a consequence a power oscillation, induced by some local disruption of the grid, can propagate in a ballistic, diffusive or localised regime. In contrast with the conventional view-point, the existence of these three regimes is confirmed in a realistic model of the European power grid.

cond-mat.dis-nn↗

arXiv2024

Exciton dissociation in organic solar cells: An embedded charge transfer state model

Organic solar cells are a promising avenue for renewable energy, and our study introduces a comprehensive model to investigate exciton dissociation processes at the donor-acceptor interface. Examining quantum efficiency and emitted phonons in the charge transfer state (CTS), we explore scenarios like variations of the environment beyond the CTS and repulsive/attractive potentials. The donor-acceptor interface significantly influences the injection process, with minimal impact from the environment beyond the CTS. Attractive potentials can create localized electron states at the interface, below the acceptor band, without necessarily hampering a good injection at higher energies. Exploring different recombination processes, including acceptor-side and donor-side recombination, presents distinct phases for the injection process versus the initial energy of the electron and the recombination rate. Our study highlights the important role of the type of recombination in determining the quantum efficiency and the existence of hot or cold charge transfer states. Finally, depending on the initial energy of the electron on the donor side, three distinct injection regimes are exhibited. The present model should be helpful for optimizing organic photovoltaic cell interfaces, highlighting the critical parameter interplay for enhanced performance.

cond-mat.mtrl-sci↗

arXiv2024

Electronic structure and conductivity in functionalized multilayer black phosphorene

Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation of these materials. In this paper, we investigate the impact of relatively strong covalent or noncovalent functionalization on phosphorene (monolayer black phosphorus (BP)), few-layer BP, and bulk BP. We use an effective tight-binding Hamiltonian that corresponds to one orbital per site, wherein covalent functionalization is simulated by atomic vacancies, and noncovalent functionalization is simulated by Anderson disorder. We demonstrate that these two types of functionalization act differently on the electronic structure and quantum diffusion, particularly affecting the gap and mobility characteristics, especially with a high degree of functionalization. However, we also show that the mobility gap is not significantly modified by the two types of defect. We also analyze the electron-hole asymmetry that is more important for multilayer and bulk BP.

cond-mat.mtrl-sci↗

arXiv2022

Model for the dynamics of carrier injection in a band with polaronic states: Application to exciton dissociation in organic solar cells

We develop a quantum model for the dynamics of carrier injection in a band that presents a strong carrier-vibration coupling. This coupling modifies the spectral density of the band and can even create pseudo-gaps that sign the onset of polaronic states. The injection of a carrier that interacts with many vibration modes is a complex many-body process that is treated by combining the quantum scattering theory and the Dynamical Mean-Field Theory (DMFT). For the model analysed here, which is adapted to compact phases, the number Z of neighbors of a given site is large and in this limit the DMFT becomes exact. The model is applied to the excitonic dissociation at the donor-acceptor interface for organic solar cells. The main ingredients are the electron-hole Coulomb interaction, the recombination process and the existence of polaronic states in the acceptor band. Using parameters extracted from ab-initio calculations we analyze the spectral density on the charge transfer state (CTS), the average energy transfered to phonons on the CTS and the quantum yield of the injection process. We find in particular that, even with a strong electron-vibration coupling, one can get a vibrationally cold charge transfer state with a high injection yield as often observed experimentally.

cond-mat.other↗

arXiv2021

Electronic transport properties and quantum localization effects monitored by selective functionalization in Bernal bilayer graphene

Monitoring electronic properties of 2D materials is an essential step to open a way for applications such as electronic devices and sensors. From this perspective, Bernal bilayer graphene (BLG) is a fairly simple system that offers great possibilities for tuning electronic gap and charge carriers' mobility by selective functionalization (adsorptions of atoms or molecules). Here, we present a detailed numerical study of BLG electronic properties when two types of adsorption site are present simultaneously. We focus on realistic cases that could be realized experimentally with adsorbate concentration c varying from 0.25% to 5%. For a given value of c, when the electronic doping is lower than c we show that quantum effects, which are ignored in usual semi-classical calculations, strongly affect the electronic structure and the transport properties. A wide range of behaviors is indeed found, such as gap opening, metallic behavior or abnormal conductivity, which depend on the adsorbate positions, the c value, the doping, and eventually the coupling between midgap states which can create a midgap band. These behaviors are understood by simple arguments based on the fact that BLG lattice is bipartite. We also analyze the conductivity at low temperature, where multiple scattering effects cannot be ignored. Moreover, when the Fermi energy lies in the band of midgap states, the average velocity of charge carriers cancels but conduction is still possible thanks to quantum fluctuations of the velocity.

cond-mat.mes-hall↗

arXiv2020

Electronic structure and quantum transport in twisted bilayer graphene with resonant scatterers

Staking layered materials revealed to be a very powerful method to tailor their electronic properties. It has indeed been theoretically and experimentally shown that twisted bilayers of graphene (tBLG) with a rotation angle $θ$, forming Moiré pattern, confine electrons in a tunable way as a function of $θ$. Here, we study electronic structure and transport in tBLG using tight-binding numerical calculations in commensurate twisted bilayer structures and a pertubative continuous theory, which is valid for not too small angles ($θ> \sim 2^\circ $). This two approaches allow to understand the effect of $θ$ on the local density of states, the electron lifetime due to disorder, the dc-conducitivity and the quantum correction of the conductivity due to multiple scattering effects. We distinguished the cases where disorder is equaly distributed in the two layer or only in one layer. When only one layer is disordered, diffusion properties depends strongly on $θ$, showing thus the effect of Moiré electronic localisation at intermediate angles, $\sim 2^\circ < θ< \sim 20^\circ$.

cond-mat.mes-hall↗

arXiv2020

Universal quantum transport and impurity band super metallicity in self-similar graphene carpets

Fractals, a fascinating mathematical concept made popular in the eighties, remained for decades a beautiful scientific curiosity mainly. With the tremendous advances in nanofabrication techniques, such as nanolithography, it has become possible to design self-similar materials with fine structures down to nanometer scale. Here, we investigate the effects of self similarity on quantum electronic transport in graphene Sierpinski carpets. We find that a gap opens up in the electron spectrum in the middle of which lies a flat band of zeros energy modes. Although these states have a zero velocity, a supermetallic phase is found at the neutrality point. For Fermi energy located in the valence/conduction band and in the presence of a small inelastic scattering the system stays metallic and the transport is found strongly anisotropic.

cond-mat.mes-hall↗

arXiv2019

Modelization of charge carriers mobilities in halide perovskites: Fröhlich scattering and quantum localization effects in a dynamic disorder regime

We analyze the quantum transport properties of MAPbI3 within a tight-binding model. Charge carriers are strongly scattered by the Fröhlich interaction with longitudinal optical phonon modes. This limits their mobilities at room temperature to the order of 200 cm$^2$/Vs. In the presence of additional extrinsic disorder the mobility decreases and a large fraction of the electronic states at band edges can be localized. These states would be insulating if the lattice were static, but their localization is broken by the dynamic disorder induced by the vibrations of the longitudinal optical modes. This process of electrons and holes diffusion, driven by the lattice dynamics, contributes to the unique electronic properties of this material.

cond-mat.mtrl-sci↗

arXiv2019

Quantum localization and electronic transport in covalently functionalized carbon nanotubes

Carbon nanotubes are of central importance for applications in nano-electronics thanks to their exceptional transport properties. They can be used as sensors, for example in biological applications, provided that they are functionalized to detect specific molecules. Due to their one-dimensional geometry the carbon nanotubes are very sensitive to the phenomenon of Anderson localization and it is therefore essential to know how the functionalization modifies their conduction properties and if they remain good conductors. Here we present a study of the quantum localization induced by functionalization in metallic single walled carbon nanotubes (SWCNT) with circumferences up to $ 15\; nm $. We consider resonant and non-resonant adsorbates that represent two types of covalently functionalized groups with moderate and strong scattering properties. The present study provides a detailed analysis of the localization behaviour and shows that the localization length can decrease down to $ 20-50\; nm $ at concentrations of about 1 percent of adsorbates. On this basis we discuss the possible electronic transport mechanisms which can be either metallic like or insulating like with variable range hopping.

cond-mat.mes-hall↗

arXiv2019

Influence of static disorder and polaronic band formation on interfacial electron transfer in organic photovoltaic devices

Understanding the interfacial charge-separation mechanism in organic photovoltaics requires, due to its high level of complexity, bridging between chemistry and physics. To elucidate the charge separation mechanism, we present a fully quantum dynamical simulation of a generic one-dimensional Hamiltonian, which physical parameters model prototypical PCBM or $\text{C}_{60}$ acceptor systems. We then provide microscopic evidence of the influence random static and dynamic potentials have on the interfacial charge-injection rate. In particular, we unveil that dynamic potentials, due to strong electron-vibration interactions, can lead to the formation of polaronic bands. Such dynamical potentials, when compared to random static potentials, can provide the main detrimental influence on the efficiency of the process of interfacial charge-separation.

cond-mat.str-el↗

arXiv2018

Inhomogeneous dynamical mean field theory of the small polaron problem

We present an inhomogeneous dynamical mean field theory (I-DMFT) that is suitable to investigate electron-lattice interactions in non-translationally invariant and/or inhomogeneous systems. The presented approach, whose only assumption is that of a local, site-dependent self-energy, recovers both the exact solution of an electron in a generic external potential in the non-interacting limit and the DMFT solution for the small polaron problem in translationally invariant systems. To illustrate its full capabilities, we use I-DMFT to study the effects of defects embedded on a two-dimensional surface. The computed maps of the local density of states reveal Friedel oscillations, whose periodicity is determined by the polaron mass. This can be of direct relevance for the interpretation of scanning-tunneling microscopy (STM) experiments on systems with sizable electron-lattice interactions. Overall, the easy numerical implementation of the method, yet full self-consistency, allows one to study problems in real-space that were previously difficult to access.

cond-mat.mtrl-sci↗

arXiv2018

Mobility gap and quantum transport in functionalized graphene bilayer

In a Bernal graphene bilayer, carbon atoms belong to two inequivalent sublattices A and B, with atoms that are coupled to the other layer by $p_σ$ bonds belonging to sublattice A and the other atoms belonging to sublattice B. We analyze the density of states and the conductivity of Bernal graphene bilayers when atoms of sublattice A or B only are randomly functionalized. We find that for a selective functionalization on sublattice B only, a mobility gap of the order of 0.5 eV is formed close to the Dirac energy at concentration of adatoms c > 0.01. In addition, at some other energies conductivity presents anomalous behaviors. We show that these properties are related to the bipartite structure of the graphene layer.

cond-mat.mes-hall↗

arXiv2017

Numerical analysis of electronic conductivity in graphene with resonant adsorbates: comparison of monolayer and Bernal bilayer

We describe the electronic conductivity, as a function of the Fermi energy, in the Bernal bilayer graphene (BLG) in presence of a random distribution of vacancies that simulate resonant adsorbates. We compare it to monolayer (MLG) with the same defect concentrations. These transport properties are related to the values of fundamental length scales such as the elastic mean free path $L_{e}$, the localization length $ξ$ and the inelastic mean free path $L_{i}$. Usually the later, which reflect the effect of inelastic scattering by phonons, strongly depends on temperature $T$. In BLG an additional characteristic distance $l_1$ exists which is the typical traveling distance between two interlayer hopping events. We find that when the concentration of defects is smaller than 1\%--2\%, one has $l_1 \le L_e \ll ξ$ and the BLG has transport properties that differ from those of the MLG independently of $L_{i}(T)$. Whereas for larger concentration of defects $L_{e} < l_1 \ll ξ$, and depending on $L_{i}(T)$, the transport in the BLG can be equivalent (or not) to that of two decoupled MLG. We compare two tight-binding model Hamiltonians with and without hopping beyond the nearest neighbors.

cond-mat.mes-hall↗

arXiv2016

Electronic properties of asymmetrically doped twisted graphene bilayers

Rotated graphene bilayers form an exotic class of nanomaterials with fascinating electronic properties governed by the rotation angle theta. For large rotation angles, the electron eigenstates are restricted to one layer and the bilayer behaves like two decoupled graphene layer. At intermediate angles, Dirac cones are preserved but with a lower velocity and van Hove singularities are induced at energies where the two Dirac cones intersect. At very small angles, eigenstates become localized in peculiar moire zones. We analyse here the effect of an asymmetric doping for a series of commensurate rotated bilayers on the basis of tight binding calculations of their band dispersions, density of states, participation ratio and diffusive properties. While a small doping level preserves the theta dependence of the rotated bilayer electronic structure, larger doping induces a further reduction of the band velocity in the same way of to a further reduction of the rotation angle.

cond-mat.mes-hall↗

arXiv2014

Phenomenological model for charge dynamics and optical response of disordered systems: application to organic semiconductors

We provide a phenomenological formula which describes the low-frequency optical absorption of charge carriers in disordered systems with localization. This allows to extract, from experimental data on the optical conductivity, the relevant microscopic parameters determining the transport properties, such as the carrier localization length and the elastic and inelastic scattering times. This general formula is tested and applied here to organic semiconductors, where dynamical molecular disorder is known to play a key role in the transport properties. The present treatment captures the basic ideas underlying the recently proposed transient localization scenario for charge transport, extending it from the d.c. mobility to the frequency domain. When applied to existing optical measurements in rubrene FETs, our analysis provides quantitative evidence for the transient localization phenomenon. Possible applications to other disordered electronic systems are briefly discussed.

cond-mat.mtrl-sci↗

arXiv2014

Fano Interference between a STM Tip and Mid Gap States in Graphene

We analyze the STM current through electronic resonances on a substrate as a function of tip-surface distance. We show that when the tip approaches the surface a Fano hybridization can occur between the electronic resonance on the substrate and the continuum of conduction states in the STM tip. A maximum of the density of states of the electronic resonance at some energy can then lead to a dip of the STM signal $dI/dV$. Resonances in graphene, known as mid gap states, are good candidates to produce this type of Fano interference. The mid gap states can be produced by local defects or adsorbates and we analyze the cases of top and hollow configurations of adsorbates.

cond-mat.mes-hall↗