Nanoscale Synergy: Unveiling Gas Sensing Paradigms Through First Principles Exploration of Vertical Hexagonal Boron Nitride/Graphene Heterostructures

Modern civilization relies on rapid and accurate gas molecule identification at low concentrations for environmental surveillance, civilian security, healthcare evaluation, and inside atmospheric control. Density functional theory simulations are used to study the adsorption of CH 4 , CO 2 , PH 3 , N 2 O, NH 3 , O 3 , and SO 2 gas molecules on a vertical hexagonal boron nitride/graphene heterostructure using the CASTEP code. Negative adsorption energy is only detected for NH 3 , O 3 , and SO 2 gases. Our adsorption energy measurements show that the heterostructure is sensitive to NH 3 , O 3 , and SO 2 gas molecules but insensitive to other gas molecules, as shown by the positive results. Further electrical and optical properties are only performed on gas‐adsorbed structures. It is found that the pure heterostructure acts like a semiconductor and has a band gap of 1.742 eV, which changes when gas is absorbed. Each of the structures has high absorption coefficients in the UV region, making them promising candidates for optoelectronic devices. The determination of the adsorbed gas type can be achieved by measuring the peak intensity and peak position of reflection or absorption. Heterostructures exhibit superior sensing capabilities for NH 3 compared to other gases because of their enhanced adsorption energy, distinctive electrical band gap, and notable optical characteristics.