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To address the most significant environmental challenges, the quest for high-performance gas sensing materials is crucial. Among numerous two-dimensional materials, this study investigates the gas-sensitive capabilities of monolayer As, Sb, and Bi materials. To compare the gas detection abilities of these three materials, we employ first-principles calculations to comprehensively study the adsorption behavior of NO and NO2 gas molecules on the material surfaces. The results indicate that monolayer Bi material exhibits reasonable adsorption distances, substantial adsorption energies, and significant charge transfer for both NO and NO2 gases. Therefore, among the materials studied, it demonstrates the best gas detection capability. Furthermore, monolayer As and Sb materials exhibit remarkably high capacities for adsorbing NO and NO2 gas molecules, firmly interacting with the gas molecules. Gas adsorption induces changes in the material's work function, suggesting the potential application of these two materials as catalysts. [ABSTRACT FROM AUTHOR]

Predicting and designing highly gas‐sensitive semiconductors is crucial for solving growing environmental problems. Herein, four lateral heterostructures (LHSs), As6/Sb6 AC‐/ZZ‐LHSs and Sb6/Bi6 AC‐/ZZ‐LHSs, are constructed. The adsorption of NO molecule on these LHSs is investigated using first‐principle calculations. The results indicate that the adsorption of NO molecule on As6/Sb6 LHS with armchair (AC) interface is physisorption, whereas NO molecule is chemically adsorbed on As6/Sb6 LHS with zigzag (ZZ) interface and Sb6/Bi6 AC‐/ZZ‐LHSs, with strong adsorption energy and large charge transfer. All LHSs act as charge donors for the NO molecule. Meanwhile, the adsorption of NO molecule causes a significant change in the electronic properties of As6/Sb6 ZZ‐LHS and Sb6/Bi6 AC‐/ZZ‐LHSs, which shows that these LHSs have great potential for application in NO gas sensors. [ABSTRACT FROM AUTHOR]

• High selectivity and sensitivity of GeP monolayer to nitrogen oxides. • The variation of work function change can be used to distinguish NO 2 and NO. • Compressive strain improve sensitivity of GeP to NO 2 without raising recovery time. • Applied negative electric field can greatly enhance response of GeP monolayer to NO 2. The sensing properties of GeP monolayer to small gas molecule (CO, CO 2 , O 2 , H 2 O, NH 3 , NO and NO 2) have been investigated by performing first-principle calculations. Based on calculated adsorption distance, adsorption energy and charge transfer, we find that GeP monolayer is the most sensitive to NO 2 and NO molecules, and all gas molecules act as acceptors to gain electrons from GeP monolayer. The adsorption energy of NO 2 is smaller than that of NO molecule, which implies that NO 2 is more easily desorbed from GeP. And different work function changes also indicate the possibility to identify NO 2 and NO in an oxygen-free environment. Moreover, we apply uniaxial and biaxial strains to GeP monolayer and find that a small biaxial compressive strain can effectively enhance the sensitivity of work function type sensor based GeP to NO 2 molecule without increasing recovery time. We also discuss the effect of external vertical electric field on the adsorption performance of NO 2 molecule. The negative electric field can significantly increase the adsorption strength, charge transfer and work function change of NO 2 -GeP system. Our results indicate that GeP monolayer is a potential candidate for NO 2 gas sensor. [ABSTRACT FROM AUTHOR]