Son-Tung Nguyen

Computational investigations of the metal/semiconductor NbS2/Boron phosphide van der Waals heterostructure: Effects of the electric fields In this work, we design computationally the metal-semiconductor NbS$_2$/BP heterostructure and investigate its atomic structures, electronic properties and contact barriers using first-principles prediction. Our results show that the M-S NbS$_2$/BP heterostructure is energetically stable and it is characterized by the weak vdW interactions.

Theoretical prediction of the electronic structure, optical properties and contact characteristics of type-I MoS2/MoGe2N4 heterostructure towards optoelectronic devices Recently, the combination between two different two-dimensional (2D) semiconductors to generate van der Waals (vdW) heterostructures has emerged as an effective strategy to tailor the physical properties, paving the way for the development of next-generation devices with improved performance and functionality.

Alkali to alkaline earth metals: A DFT study of monolayer TiSi2N4 for metal ion batteries A significant problem for rechargeable alkali ion battery technologies is the exploration of anode materials with overall high specific capacities and superior physical properties. By using first-principles calculations, we are determined that monolayer TiSi2N4 is precisely such a potential anode candidate.