In order to solve issues of air pollution, to monitor human health, and to promote agricultural production, gas sensors have been used widely. Metal oxide semiconductor (MOS) gas sensors have become an important area of research in the field of gas sensing due to their high sensitivity, quick response time, and short recovery time for NO₂, CO₂, acetone, etc. In our article, we mainly focus on the gas-sensing properties of MOS gas sensors and summarize the methods that are based on the interface effect of MOS materials and micro–nanostructures to improve their performance. These methods include noble metal modification, doping, and core-shell (C-S) nanostructure. Moreover, we also describe the mechanism of these methods to analyze the advantages and disadvantages of energy barrier modulation and electron transfer for gas adsorption. Finally, we put forward a variety of research ideas based on the above methods to improve the gas-sensing properties. Some perspectives for the development of MOS gas sensors are also discussed.

For the limitation of experimental methods in crystal characterization, in this study, the mechanical, thermodynamic and electronic properties of wurtzite and zinc-blende GaN crystals were investigated by first-principles calculations based on density functional theory. Firstly, bulk moduli, shear moduli, elastic moduli and Poisson’s ratios of the two GaN polycrystals were calculated using Voigt and Hill approximations, and the results show wurtzite GaN has larger shear and elastic moduli and exhibits more obvious brittleness. Moreover, both wurtzite and zinc-blende GaN monocrystals present obvious mechanical anisotropic behavior. For wurtzite GaN monocrystal, the maximum and minimum elastic moduli are located at orientations [001] and , respectively, while they are in the orientations and for zinc-blende GaN monocrystal, respectively. Compared to the elastic modulus, the shear moduli of the two GaN monocrystals have completely opposite direction dependences. However, different from elastic and shear moduli, the bulk moduli of the two monocrystals are nearly isotropic, especially for the zinc-blende GaN. Besides, in the wurtzite GaN, Poisson’s ratios at the planes containing [001] axis are anisotropic, and the maximum value is 0.31 which is located at the directions vertical to [001] axis. For zinc-blende GaN, Poisson’s ratios at planes (100) and (111) are isotropic, while the Poisson’s ratio at plane (110) exhibits dramatically anisotropic phenomenon. Additionally, the calculated Debye temperatures of wurtzite and zinc-blende GaN are 641.8 and 620.2 K, respectively. At 300 K, the calculated heat capacities of wurtzite and zinc-blende are 33.6 and 33.5 J mol⁻¹ K⁻¹, respectively. Finally, the band gap is located at the G point for the two crystals, and the band gaps of wurtzite and zinc-blende GaN are 3.62 eV and 3.06 eV, respectively. At the G point, the lowest energy of conduction band in the wurtzite GaN is larger, resulting in a wider band gap. Densities of states in the orbital hybridization between Ga and N atoms of wurtzite GaN are much higher, indicating more electrons participate in forming Ga-N ionic bonds in the wurtzite GaN.

The gas-adsorption behaviors of small molecules CO, H2O, H2S, NH3, SO2, and NO on pristine penta-graphene (PG) were investigated using first-principles calculations to explore their potential for use as advanced gas-sensing materials. Results show that, except for CO, H2O, H2S, NH3, and SO2 are physically adsorbed on the surface of penta-graphene with considerable adsorption energy and moderate charge transfer, while NO is prone to be chemically adsorbed on the surface of penta-graphene. Moreover, the electronic properties of PG can be effectively modified after H2O, H2S, NH3, SO2, and NO are adsorbed, and penta-graphene has potential for using in gas sensors via the charge-transfer mechanism.

CH₂O is a common toxic gas molecule that can cause asthma and dermatitis in humans. In this study the adsorption behaviors of the CH₂O adsorbed on the boron nitride (BN), aluminum nitride (AlN), gallium nitride (GaN), indium nitride (InN), boron phosphide (BP), and phosphorus (P) monolayers were investigated using the first-principles method, and potential materials that could be used for detecting CH₂O were identified. The gas adsorption energies, charge transfers and electronic properties of the gas adsorption systems have been calculated to study the gas adsorption behaviors of CH₂O on these single-layer materials. The electronic characteristics of these materials, except for the BP monolayer, were observed to change after CH₂O adsorption. For CH₂O on the BN, GaN, BP, and P surfaces, the gas adsorption behaviors were considered to follow a physical trend, whereas CH₂O was chemically adsorbed on the AlN and InN monolayers. Given their large gas adsorption energies and high charge transfers, the AlN, GaN, and InN monolayers are potential materials for CH₂O detection using the charge transfer mechanism.

Full intermetallic compound (IMC) solder joints present fascinating advantages in high-temperature applications. In this study, the mechanical properties and elastic anisotropy of η′-Cu₆Sn₅ and Cu₃Sn intermetallic compounds were investigated using first-principles calculations. The values of single-crystal elastic constants, the elastic (E), shear (G), and bulk (B) moduli, and Poisson’s ratio (ν) were identified. In addition, the two values of G/B and ν indicated that the two IMCs were ductile materials. The elastic anisotropy of η′-Cu₆Sn₅ was found to be higher than Cu₃Sn by calculating the universal anisotropic index. Furthermore, an interesting discovery was that the above two types of monocrystalline IMC exhibited mechanical anisotropic behavior. Specifically, the anisotropic degree of E and B complied with the following relationship: η′-Cu₆Sn₅ > Cu₃Sn; however, the relationship was Cu₃Sn > η′-Cu₆Sn₅ for the G. It is noted that the anisotropic degree of E and G was similar for the two IMCs. In addition, the anisotropy of the B was higher than the G and E, respectively, for η′-Cu₆Sn₅; however, in the case of Cu₃Sn, the anisotropic degree of B, G, and E was similar.

The new three-dimensional structure that the graphene connected with SWCNTs (G-CNTs, Graphene Single-Walled Carbon Nanotubes) can solve graphene and CNTs′ problems. A comprehensive study of the mechanical and electrical performance of the junctions was performed by first-principles theory. There were eight types of junctions that were constituted by armchair and zigzag graphene and (3,3), (4,0), (4,4), and (6,0) CNTs. First, the junction strength was investigated. Generally, the binding energy of armchair G-CNTs was stronger than that of zigzag G-CNTs, and it was the biggest in the armchair G-CNTs (6,0). Likewise, the electrical performance of armchair G-CNTs was better than that of zigzag G-CNTs. Charge density distribution of G-CNTs (6,0) was the most homogeneous. Next, the impact factors of the electronic properties of armchair G-CNTs were investigated. We suggest that the band gap is increased with the length of CNTs, and its value should be dependent on the combined effect of both the graphene’s width and the CNTs’ length. Last, the relationship between voltage and current (U/I) were studied. The U/I curve of armchair G-CNTs (6,0) possessed a good linearity and symmetry. These discoveries will contribute to the design and production of G-CNT-based devices.