Sensing properties of nonmetal doped blue phosphorene toward NO and NO₂ molecules: A first‐principles study

Abstract

First-principles calculations based on density functional theory (DFT-D2 method) are adopted to systematically investigate the structure stability and sensing properties of NO and NO 2 adsorbed on single nonmetals (B, C, and Si) and double nonmetals (1B1C, 1C1Si, and 1B1Si) doped blue phosphorene. The results show the chemisorption of the gas molecules absorbed on single nonmetal doped blue phosphorene with large adsorption energy, charge transfer, and small adsorption distance. Similarly, for gas molecules absorbed on double nonmetal doped blue phosphorene, while NO interaction with 1C1Si co-doped blue phosphorene is weak.There is a strong hybridization between gas molecules and doped substrates due to the enhancing interaction, resulting in an increasing adsorption ability for gas molecules. We find that the conductivity and work function change caused by nonmetal doping is the main reason for improving the sensitivity of gas molecules, which shows more possibilities for practical gas sensor applications. Therefore, nonmetal doped blue phosphorene provides a new direction for detecting NO and NO 2 in the gas sensing field.

Enhancement of Adsorption Performance of Gases in Oil on a Cr3-Modified SnS2 Monolayer Based on the First Principles

“…The interaction mechanism of four gases with intrinsic SnS 2 materials and Cr 3 –SnS 2 material surfaces was done on the Dmol 3 module of Materials Studio software. , For providing accurate predictions between solid matter and gas molecules, the exchange-correlation energy of the electron–electron interaction was processed using the PBE in the generalized gradient approximation (GGA) generalized function. − The dual numerical polarization (DNP) basis was set to linearly bind atomic orbitals, and DFT half-nuclear pseudopotentials were used to handle the associated effects of transition metals. − DFT-D2 was selected to describe the adsorption and surface catalytic reactions taking into account the interaction of van der Waals forces and distances in the gas adsorption and the effect of impurity doping. − To be closer to reality, the k-point sampling of the Brillouin zone was performed using a 7 × 7 × 1 Monkhorst–Pack grid for geometric optimization and a 10 × 10 × 1 grid for electrical calculations. − The maximum stress and movement were set to 0.002 Ha/Å and 0.005 Å, respectively, and the energy conversion accuracy and self-contained field conversion accuracy were set to 10 –5 and 10 –6 Ha, respectively, to ensure the accuracy of the calculation results. , A 3 × 3 × 1 SnS 2 supermonomer with a 15 Å vacuum layer was built, and the model optimization resulted in a SnS 2 lattice constant of 3.7 Å . The adsorption energy ( E ad ) is formulated as E ad = E sub / gas − E sub − E gas where E sub/gas , E sub , and E gas are the energy of the adsorbed system, the matrix material, and the gas molecules, correspondingly.…”

Application of Two-Dimensional Materials towards CMOS-Integrated Gas Sensors

“…Furthermore, numerous recent studies suggest that metal- and non-metal-doped blue phosphorene exhibits the potential for highly sensitive and selective gas sensing [ 334 , 335 , 336 ]. One particular study even looked at the impact of both vacancies and aluminum doping on blue phosphorene’s response to interactions with an ambient molecule [ 337 ].…”

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

“…The findings of this study may validate the potential of Si@TiO 2 /Ti 3 C 2 Tx heterogeneous structures as multi-functional nanomaterials [ 27 ]. In extensive studies, materials containing Group V elements have demonstrated outstanding gas detection capabilities [ 28 , 29 , 30 , 31 ]. For example, Ou et al investigated the sensing capacity of single-walled black phosphorus nanotubes (BPNTs) for a number of typical harmful gas compounds using ab initio density functional theory.…”