Physisorption Interaction of Nucleobases on ZrGeTe4 Using Density Functional Theory Study for Biomolecule Sensing

In this study, we investigate the adsorption characteristics of nucleobase molecules, including Adenine, Guanine, Thymine, Cytosine, and Uracil on a newly discovered stable 2D material, ZrGeTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</inf> by using Density Functional Theory (DFT). Our analysis involves calculating the adsorption energy and minimum distance between the nucleobases and the substrate ZrGeTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</inf> . We have observed a stable adsorbed system with a significant van der Waals interaction between the nucleobases and ZrGeTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</inf> , indicating a physisorption interaction. Additionally, we explore the adsorption mechanism by examining charge density difference (CDD), and band structure. Notably, we find variations in the above parameter for different nucleobases, suggesting that the 2D ZrGeTe <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">4</inf> holds promise for biomolecule sensing applications.