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PhD project on molecular dynamics at surfaces of ... (No replies)

[email protected]
1 month ago
[email protected] 1 month ago

Supervisors: Prof.  Alexander Shluger, Dr Johnson Goh (IMRE, A*STAR, Singapore), Dr. Michel Bosman (IMRE, A*STAR, Singapore)

Application deadline: 15 May, 2020

Start Date: 28 September 2020

Location: London (1.5 years), Singapore (2 years)

Topics: 2D materials, Scanning Transmission Electron Microscopy, quantum-mechanical and molecular dynamics simulations of 2D materials

 The Studentship

This position is fully funded by the UCL-A*STAR Collaborative Programme via the Centre for Doctoral Training in Molecular Modelling and Materials Science (M3S CDT) at UCL. The student will be registered for a PhD at UCL where he/she will spend year 1 and the first six months of year 4. The second and third years of the PhD will be spent at the A*STAR IMRE in Singapore. The Studentship will cover tuition fees at UK/EU rate plus a maintenance stipend of £17,000 (tax free) pro rata in years 1 and 4. During years 2 and 3, the student will receive a full stipend directly from A*STAR. In addition, A*STAR will provide the student with one-off relocation allowance. Please note that, due to funding restrictions, only UK and EU citizens are eligible for this studentship.

The Project

This project aims to develop techniques to engineer the electronic properties of 2D materials for their use in nano-electronic devices. It combines experimental studies of 2D materials with their theoretical modelling. It will use the most advanced aberration corrected scanning TEM (STEM) and Scanning Tunneling Microscopy imaging of surfaces with computational modelling expertise and device manufacturing at UCL to understand the interaction of molecules with defects at surfaces of 2D materials, such as MoS2, hexagonal BN, black Phosphorus.

Advanced microscopes with the capability to image materials at 0.1 nm resolution will be used at IMRE to study 2D materials exposed to a gas while being observed in the STEM at different temperatures. Such an experimental set-up allows atomic-resolution point defect- and dopant-engineering.

The theoretical part of the project underpins these experiments and will be carried out both at UCL and at IMRE. It will involve quantum-mechanical and molecular dynamics simulations of 2D materials, their interaction with gas molecules, the effects of electron irradiation on the structure of materials, and reactions at surfaces in relation to experiments. The challenging part of this program will involve linking the modelling of radiation effects induced by the electron beam of STEM with surface reactivity of 2D materials.

The Candidate

The successful applicant should have or expect to achieve 1st or 2:1 class Integrated Masters degree (MSci, MChem, etc.) or 2:1 minimum BSc plus stand-alone Masters degree with Merit in Physics or Physical Chemistry. They will demonstrate strong interest and self-motivation in the subject, good experimental practice and theoretical and computational skills, the ability to think analytically and creatively. Good presentation and writing skills in English are required.

Please contact Prof. Alexander Shluger ([email protected]) for further details or to express an interest. Applications will be accepted until 15 May, 2020 but the position will be filled as soon as an appropriate candidate is found.

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Ab initio (from electronic structure) calculation of complex processes in materials