Mr Gabriel Constantinescu

Van-der-Waals heterostructures

My research is aimed at the computational study of heterostructured layered materials. In the past decade, individual layered materials (such as graphene, hexagonal boron nitride and molybdenum disulphide) have proved their immense value in applications ranging from optoelectronics to photocatalytic water splitting. However, there is a pressing need for research into structures combining different layered materials, as these could allow a fine-grained selection of desired properties. Using recent advances in computational methodology (such as linear-scaling density functional theory and non-local van-der-Waals functionals), we are able to study such large and intricate systems in an accurate manner. The ultimate goal is to greatly improve the efficiency of electronic and optoelectronic devices, by employing appropriate combinations of layered materials.