First-principles calculations in Transition Metal Chalcogenides
RESEARCH PROGRAMME
P2: Quantum materials at the nanoscale
PhD PROJECT DESCRIPTION
The experimental advances developed since the discovery of graphene in 2004 by the Nobel laureates A. Geim and K. Novoselov opened up the possibility to study other types of layered materials. Albeit graphene is the most important and studied 2D material, Transition Metal Chalcogenides (TMCs) have been one of the top investigated family of materials in the recent years. This is due to the fact that there is an immense number of different physical properties available depending on the formation of different compounds either by changing the elements or stoichiometries. Moreover, unlike graphene, which is centrosymmetric and has a small mass, some TMCs monolayers are characterized by an absence of inversion symmetry in its crystal structure which breaks the degeneracy in the energy bands when applying spin orbit coupling. This gives rise to new degrees of freedom, such as the layer, valley and spin that could be used in new devices that are built on the basis of spintronics and valleytronics. Advances towards a new generation of technological devices, as well as the prediction of new and interesting phenomena, has been a very challenging and fruitful new field of research even if it is still in its infancy. The study of the microscopic phenomena behind the modification of the properties of these materials by means of different tuning knobs, such as the number of layers or the application of strain, is a necessary prerequisite for these developments.
The goal of this project is to study, from a fundamental point of view using first-principles calculations, the structural, electrical and optical properties of different two-dimensional TMCs. The doctoral researcher will receive international and cross-sectoral training and will be able to complete a 3- to 6-months long secondment offered at one of our partner organisation relevant to the research project and researcher´s career.
The project will be developed in close collaboration with experimental groups at IMDEA, particularly the Topological Surfaces States in Quantum Materials group led by Dr. Manuela Garnica and the Spin-Resolved ARPES group led by Dr. Miguel Ángel Valbuena.
The candidate will be able to go on scientifical visits to the groups of Prof. Miguel Pruneda (CINN), Prof. Ion Errea (UPV-EHU and CFM) and Prof. Héctor Ochoa (Columbia University).
APPLICANT’S REQUIREMENTS
The PhD candidate should have a degree in Physics or Chemistry with special focus on condensed matter. Knowledge in computational physics/chemistry, especially density functional theory codes, is desired. The PhD candidate would also have good programming skills (Fortran, python). It is also very important that the candidate is highly motivated, open minded and has excellent teamwork capabilities. Furthermore, a high level of English (both written and spoken) is mandatory.
RESEARCH GROUP DESCRIPTION
We are a young research group focused on studying the structural and electronic properties of materials by means of, mainly, first-principles calculations. We are interested in the electronic properties of different two-dimensional materials. These materials have captivated the scientific community since the first isolation of graphene because of the wide range of physical properties they display. Our goal is to understand the structural and electronic properties from a fundamental point of view so we can tune those properties in a desired way by applying different stimuli to the materials. To achieve this, we use first-principles packages that can calculate the properties of materials based on density functional theory. Nowadays, besides developing our own theoretical research lines, we also work closely with experimental colleagues with whom we make new predictions of properties of materials or interesting physical phenomena, as well as help with the interpretation of their measurements.
RESEARCH SUPERVISOR
Dr Jose Angel Silva Guillén
joseangel.silva@imdea.org
Research Group website: https://www.imdeananociencia.org/first-principles-modelling-for-quantum-materials/home
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