Studying the Adsorption of Gas Molecules and Defects on Modulating the Electronic Transport Characteristics of Monolayer Penta-BN₂-Based Devices

Abstract

Two-dimensional atomic layer materials, as an important part of the post-Moore era, have recently become an ideal choice for the preparation of high-efficiency, low-power, and miniaturized gas sensors. In this work, our study utilized density functional theory and the nonequilibrium Green's function method to investigate the electronic properties of the pentagonal BN 2 (P-BN 2 ) monolayer, as well as its gas-sensing properties for organic and inorganic gases. We also investigated how defects affect the quantum transport properties of the P-BN 2 -based device. Our findings demonstrate that the CO, H 2 S, NH 3 , SO 2 , C 2 H 5 OH, C 3 H 6 OH, CH 3 OH, and CH 4 undergo physisorption on the P-BN 2 monolayer, while NO, NO 2 , C 2 H 2 , C 2 H 4 , and HCHO undergo chemisorption. Then, we analyzed the impact of gas molecules chemisorbed on the P-BN 2 monolayer on the electronic transport properties of the P-BN 2 -based gas sensor. When these five gas molecules are adsorbed, the current of the P-BN 2 -based gas sensor is greatly reduced. In addition, the effect of defects on the quantum transport properties of the P-BN 2 -based device is investigated. The results indicate that defects of N, B, and BN atoms lead to a decrease in the current of P-BN 2 -based nanodevices. Moreover, both the adsorption of gas molecules and the formation of vacancy defects leading to a decrease in device current can be revealed by the local device density of states near the zero-bias Fermi level, elucidating their microscopic mechanisms. Finally, gas molecules can also cause a decrease in the current of defect systems. These theoretical studies are of great significance for exploring two-dimensional atomic layer materials as high-efficiency gas sensors.

Transition Metal (Co, V, W, Zr) Single-Atom Decorated Biphenylene for Enhancing the Sensing Performance of SF6 Decomposition Molecules

“…Liu et al demonstrated that bent T-graphene has Dirac cone-like Fermions with the promise of T-graphene having more possibilities than graphene due to its different band structure . The multifunctionality of these graphene derivatives is promising for a wide range of applications in the fields of nanoelectronics and nanomechanics. − Recently, graphene isomers have been successfully synthesized as biphenylene (BPN) by intersurface polymer dehydro-fluorination (HF-zipping) reaction, which is a purely planar mesh structure composed of tetragonal-hexagonal-octagonal shapes. , The successful synthesis of its monolayer has given rise to new thinking about 2D carbon isomers with promising applications in electrochemistry and nanoelectronics for their excellent thermal transport, stability, and electron transport properties. , …”