Traditional silicon based technologies can only increase computing power by being made smaller and smaller. This poses a problem when the size reaches the quantum limit, where quantum effects can no longer be ignored, thus freezing technological advances. Therefore, research into new materials is of paramount importance.
In the recent years, attentions were turned to semiconducting inorganic layered materials, with the most notable class being transition metal dichalcogenides (TMDC). TMDC materials have proved to have remarkable applications in realms such as semiconductor electronics, spintronics and optoelectronics. This wide range of applications is further amplified by the fact that when these materials are made into atomic layers, they can be stacked vertically which are held together by the weak van-der-Waals force, or connected seamlessly in-plane to form lateral heterojunctions, allowing the production of different materials containing unique characteristics.
My research employs the linear-scaling density functional theory (LS-DFT), as implemented in the ONETEP code, to provide theoretical predictions on different TMDC lateral heterostructures. I'm currently also working on using GW approximation to calculate properties on vertical heterostructures.