This proposal is a continuation and expansion of the scope of my previous project (SNIC2016-1-243) which is ending in June 1, 2017. Computing resources obtained through the previous project have been successfully acknowledged in several high-impact scientific publications such as (Proc. Natl. Acad. Sci. U.S.A 2017, 114, 3596-3600; Inorganic Chemistry 2017; DOI: 10.1021/acs.inorgchem.7b00561; ACS Appl. Mater. Interfaces 2017; DOI: 10.1021/acsami.7b01421) and several other manuscripts are in the pipeline. The resources were also shared by few PhD students of the group that I am co-supervising. Therefore, in the current project 100 x 1000 core-h/month are requested. In this project, I intend to delve mainly on 2D materials and make reliable predictions on their possible applications on broad ranging frontiers including energy storage, catalysis and sensing.
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 several promising 2D materials such as h-BN, transition metal dichalcogenides (TMDCs), silicene, germanene, phosphorene, stanene, and borophene etc. This list continues to grow as innovations are constantly happening. Considering these facts, there is an urgent need for computational explorations with an aim to understand the electronic properties of these materials and lead experimentalists with better insights on how to broaden their application horizons. With this motivation, in the current proposal I plan to address the following questions related to 2D materials: (1) Design new 2D materials from first principles: This involves rational the design and estimation of their dynamic stability by phonon dispersion and molecular dynamics at elevated temperatures (2) Investigation of the electronic structure of 2D materials (3) 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. (4) Investigations on 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 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, (e) 2D materials as electrodes in molecular electronics.