2D materials from first principles: fundamental insights and possible applications
The emergence of graphene has imparted far-reaching implications on the research frontiers related to 2D materials. Novel electronic, transport and mechanical properties of graphene has offered possibilities for a wide range of applications. On the other hand, lack of a band gap in graphene has been considered as a major drawback for its use in molecular electronics. Considering this, the search for other potential 2D materials has motivated researchers. Moving along this path, recent years have witnessed successful isolation of several promising 2D materials such as h-BN, transition metal dichalcogenides (TMDCs), silicene, germanene, phosphorene, stanene, borophene, etc. This list continues to grow as innovations are constantly happening. Considering these facts, we want to use the unique opportunity and contribute to computational explorations with an aim to understand the electronic properties of these materials and lead experimentalists with better insights on potential application of these new materials. With this motivation, in the current proposal we plan to address the following questions related to 2D materials: (1) Design new 2D materials from first principles: a) Investigation of the electronic structure of 2D materials b) Estimation of their dynamic stability by phonon dispersion and molecular dynamics at elevated temperatures c) Suggesting possible way of tuning the band gaps of 2D materials by strategies such as making nano-ribbons, doping, adatom adsorption, or heterostructure formation etc. (2) Investigations for some specific applications (a) In catalysis: Can these materials be useful for water splitting reaction by focusing on OER (oxygen evolution reaction) and HER (hydrogen evolution reaction)? (b) Possibilities of hydrogen storage efficiency considering these 2D materials as a substrate. (c) 2D materials as possible electrode materials for Li(Na/Mg) ion batteries (d) 2D materials as superior sensors for gases and bio-molecules We will be using density functional theory (DFT) based methods using VASP and SIESTA codes for our investigations. Relatively small size of the 2D cell units allows fitting this study in a small-scale application, where we will predominantly focus on silicene and borophene.