Periodic Reporting for period 1 - SELPH2D (Spin Electron-Phonon in 2D materials)
Período documentado: 2019-11-01 hasta 2021-10-31
Electronic-structure theories allow us to simulate and predict the properties of novel materials and devices. The last 15 years have seen the development and application of techniques dedicated to the study of electronic excitations and atomic degrees of freedom.
We are now witnessing a next phase in predictive electronic-structure theories, whereby the interactions with the environment are taken into account.
Here, we focus on the interactions between a quantum object and its crystal lattice in bulk and 2D materials, taking into account spin-orbit corrections.
Some extraordinary properties of 2D materials could lead to manifold technological applications: they dissipate heat effectively due to their high thermal conductivity, they form impermeable barriers for gas and most liquids,
they can act as lubricant due to a low shear strength, they are ideal for electronic applications due to record-high electrical conductivity, and they can be used for energy storage.
However, a core effort so far has been devoted to the study of the electronic and optical properties.
Nevertheless, the experimental synthesis and characterization of new 2D materials is very challenging due to their low stability and the difficulties of producing large, defect-free samples.
In this respect, ab initio calculations – unimpeded by these experimental challenges – offer the perfect tool to predict and understand novel 2D materials including the effects of electron-phonon interactions to their electronic, optical and transport properties.
In particular, only a handful of first principles studies have been performed so far on transport in 2D materials.
In this project we have developed the computational tools, and apply them, to study transport in bulk and low-dimensional materials from first-principles.
We have investigated the impact of reduced dimensionality on the electron-phonon coupling of quantum systems.
The main scientific achievements of this Marie Sklodowska-Curie fellowship are:
(i) development and addition of finite magnetic field effects to describe drift and Hall carrier mobility in bulk and 2D materials;
(ii) development of long-range electrostatics, including dipoles and quadrupoles, in bulk and 2D materials which enables accurate interpolation of Hamiltonians, dynamical matrices, and electron-phonon matrix elements; and
(iii) the improvement of the existing 2D materials database on the Materials Cloud platform (www.materialscloud.org) via the use of a novel low-dimensional acoustic sum rule.
This Marie Sklodowska-Curie fellowship allowed the researcher to work in a university environment and group at the forefront of first-principles modelling, and in close collaboration with leading experimentalists.
The project allowed him to bloom as an independent researcher and acquire new transversal, teaching, and core skills.
Remarkably, the fellowship has enabled him to secure a permanent researcher position at UCLouvain in Belgium.
We are now witnessing a next phase in predictive electronic-structure theories, whereby the interactions with the environment are taken into account.
Here, we focus on the interactions between a quantum object and its crystal lattice in bulk and 2D materials, taking into account spin-orbit corrections.
Some extraordinary properties of 2D materials could lead to manifold technological applications: they dissipate heat effectively due to their high thermal conductivity, they form impermeable barriers for gas and most liquids,
they can act as lubricant due to a low shear strength, they are ideal for electronic applications due to record-high electrical conductivity, and they can be used for energy storage.
However, a core effort so far has been devoted to the study of the electronic and optical properties.
Nevertheless, the experimental synthesis and characterization of new 2D materials is very challenging due to their low stability and the difficulties of producing large, defect-free samples.
In this respect, ab initio calculations – unimpeded by these experimental challenges – offer the perfect tool to predict and understand novel 2D materials including the effects of electron-phonon interactions to their electronic, optical and transport properties.
In particular, only a handful of first principles studies have been performed so far on transport in 2D materials.
In this project we have developed the computational tools, and apply them, to study transport in bulk and low-dimensional materials from first-principles.
We have investigated the impact of reduced dimensionality on the electron-phonon coupling of quantum systems.
The main scientific achievements of this Marie Sklodowska-Curie fellowship are:
(i) development and addition of finite magnetic field effects to describe drift and Hall carrier mobility in bulk and 2D materials;
(ii) development of long-range electrostatics, including dipoles and quadrupoles, in bulk and 2D materials which enables accurate interpolation of Hamiltonians, dynamical matrices, and electron-phonon matrix elements; and
(iii) the improvement of the existing 2D materials database on the Materials Cloud platform (www.materialscloud.org) via the use of a novel low-dimensional acoustic sum rule.
This Marie Sklodowska-Curie fellowship allowed the researcher to work in a university environment and group at the forefront of first-principles modelling, and in close collaboration with leading experimentalists.
The project allowed him to bloom as an independent researcher and acquire new transversal, teaching, and core skills.
Remarkably, the fellowship has enabled him to secure a permanent researcher position at UCLouvain in Belgium.
The main work performed during the project is linked with the development of first-principles methods to compute the Hall and drift mobilities in bulk semiconductors [1], graphene [2], and 2D polar materials [3] and long-range electrostatics to accurately interpolate electron-phonon matrix elements.
These developments are starting to be integrated into automatic frameworks and common workflows [4] to be seamlessly available to experienced as well as starting users and experimentalists.
In addition, during the course of the project, I have collaborated with colleagues by performing ab-initio calculations on other topics relevant to energy savings, the environment and Europe technological competitiveness.
In particular, I worked on better understanding rare-earth-doped phosphors materials used in white LED lighting [5,6], lead-halide perovskites for solar cells applications [7,8], and superconducting properties [9].
The work is being widely disseminated as the implementations have been made publicly available (GNU open licence), through the organization of schools [10], the participation in workshops, colloquium and seminars during which I presented my results.
[1] Phys. Rev. Research 3, 043022 (2021)
[2] Nano Lett. 20, 8861 (2020)
[3] manuscript to be submitted soon
[4] npj Computational Materials 7, 136 (2021)
[5] Journal of Luminescence 224, 117258 (2020)
[6] Adv. Optical Mater. 2100649 (2021)
[7] J. Phys. Chem. Lett. 12, 3607 (2021)
[8] J. Phys. Mater. 4, 044017 (2021)
[9] Phys. Rev. B 101, 214515 (2020)
[10] J. Chem. Educ. 98, 3163 (2021)
These developments are starting to be integrated into automatic frameworks and common workflows [4] to be seamlessly available to experienced as well as starting users and experimentalists.
In addition, during the course of the project, I have collaborated with colleagues by performing ab-initio calculations on other topics relevant to energy savings, the environment and Europe technological competitiveness.
In particular, I worked on better understanding rare-earth-doped phosphors materials used in white LED lighting [5,6], lead-halide perovskites for solar cells applications [7,8], and superconducting properties [9].
The work is being widely disseminated as the implementations have been made publicly available (GNU open licence), through the organization of schools [10], the participation in workshops, colloquium and seminars during which I presented my results.
[1] Phys. Rev. Research 3, 043022 (2021)
[2] Nano Lett. 20, 8861 (2020)
[3] manuscript to be submitted soon
[4] npj Computational Materials 7, 136 (2021)
[5] Journal of Luminescence 224, 117258 (2020)
[6] Adv. Optical Mater. 2100649 (2021)
[7] J. Phys. Chem. Lett. 12, 3607 (2021)
[8] J. Phys. Mater. 4, 044017 (2021)
[9] Phys. Rev. B 101, 214515 (2020)
[10] J. Chem. Educ. 98, 3163 (2021)
All the work and associated publications in peer-reviewed journal are novel and go beyond the state of the art.
In general, the advances in ab-intitio simulation of transport has shown great promise to guide material design for novel applications.
Better understanding the transport properties of charged carriers and being able to predict accurately their mobility can enable the development of new high-field transistors such that processors can operate at higher temperature.
In addition, the developments made during this project on low dimensional transport properties will enable new CMOS with reduced power consumption and high electron mobility field-effect transistors.
Socio-economical and societal implications are wide and include applications where high gain and low noise at high frequency are important such as for microwave communications, imaging and radar technology.
In general, the advances in ab-intitio simulation of transport has shown great promise to guide material design for novel applications.
Better understanding the transport properties of charged carriers and being able to predict accurately their mobility can enable the development of new high-field transistors such that processors can operate at higher temperature.
In addition, the developments made during this project on low dimensional transport properties will enable new CMOS with reduced power consumption and high electron mobility field-effect transistors.
Socio-economical and societal implications are wide and include applications where high gain and low noise at high frequency are important such as for microwave communications, imaging and radar technology.