Abstract
Efficient sensing of gas and biomolecules is a major challenge for researchers. There are plentiful reports on the sensing of gases and biomolecules on two-dimensional (2D) materials using change in electrical or optical properties. But it is difficult to get experiment details or insight on such sensing processes as adsorption configurations, preferred adsorption sites, adsorption energy, electron transfer, etc. Theoretical modeling and simulations can play an important role in giving insight on bonding and interaction of gas molecules on 2D materials and providing the important design parameters to the experimentalist for the fabrication of sensing instruments. This chapter presents an overview of quantum simulations, procedures to model 2D materials, and their interactions on gas and biomolecules. Coverage encompasses changes in electronic, optical, and structural properties. It also highlights the sensitivity of the results of various simulations, procedures, and parameters.
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