Swansea University
About the Project
Funding provider: EPSRC
Subject areas: Physics, Electronic and Electrical Engineering
Project start date: 1 October 2025 (Enrolment open from mid-September)
Supervisors: Dr Roland Gillen, Prof Karol Kalna
Aligned programme of study: PhD in Electronic and Electrical Engineering
Mode of study: Full-time
Project description:
Thin-film layered materials composed of the group V elements materials (pnictogens) have attracted significant attention due to their outstanding electronic properties. At the same time, the comparatively strong interaction between bilayers of these materials offers interesting perspectives for materials design.
In this spirit, the successful applicant will use state-of-the-art atomistic simulation methods to study few-layer quasi-van-der-Waals heterostructures of antimony with other suitable layered materials, such as Indium Selenide, and assess their potential for applications in highly sensitive thin-film photodetectors or similar optoelectronic devices. The main focus will be exploring the possibility of using twist angle and/or mechanical homo- and heterostrain as tuning knobs for the electronic and optical properties of the heterojunction. Besides a sizeable band gap variation, the manipulation of the interlayer interaction might also lead to structural phase changes. A secondary focus will be put on the effect of structural defects on the electronic properties of the investigated heterojunctions.
While we will mainly use density functional theory (DFT) to achieve these goals, we will also exploit machine-learning techniques to train more approximate simulation methods with highly accurate reference DFT results. This will allow simulation of system sizes that are difficult to treat with fully ab initio theoretical approaches.
Due to the project nature, a base requirement for applicants is an interest in simulations of nanosystems using quantum-mechanical methods.
Ideally, applicants should have:
- prior experience with density functional theory or similar theoretical methods
- a basic knowledge of solid state physics
- Prior knowledge (or an interest to attain) of programming languages, such as Python or Julia
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