The highly active and selective carbon dioxide reduction reaction (CO2RR) can generate valuable products such as fuels and chemicals and reduce the emission of greenhouse gases. Single-atom catalysts (SACs) and dual-metal-sites catalysts (DMSCs) with high activity and selectivity are superior electrocatalysts for the CO2RR as they have higher active site utilization and lower cost than traditional noble metals. Herein, we explore a rational and creative density-functional-theory-based, machine-learning-accelerated (DFT-ML) method to investigate the CO2RR catalytic activity of hundreds of transition metal phthalocyanine (Pc) DMSCs. The gradient boosting regression (GBR) algorithm is verified to be the most desirable ML model and is used to construct catalytic activity prediction, with a root-mean-square error of only 0.08 eV. The results of ML prediction demonstrate Ag-MoPc as a promising CO2RR electrocatalyst with the limiting potential of only −0.33 V. The DFT-ML hybrid scheme accelerates the efficiency 6.87 times, while the prediction error is only 0.02 V, and it sheds light on the path to accelerate the rational design of efficient catalysts for energy conversion and conservation.

A two-dimensional (2D) Ga 2 O 3 monolayer with an asymmetric quintuple-layer configuration was reported as a novel 2D material with excellent stability and strain tunability. This unusual asymmetrical structure opens up new possibilities for improving the selectivity and sensitivity of gas sensors by using selected surface orientations. In this study, the surface adsorptions of nine molecular gases, namely, O 2 , CO 2 , CO, SO 2 , NO 2 , H 2 S, NO, NH 3 , and H 2 O, on the 2D Ga 2 O 3 monolayer are systematically investigated through first-principles calculations. The intrinsic dipole of the system leads to different adsorption energies and changes in the electronic structures between the top-and bottom-surface adsorptions. Analyses of electronic structures and charge transport calculations indicate a potential application of the 2D Ga 2 O 3 monolayer as a room-temperature NO gas-sensing device with high sensitivity and tunable adsorption energy using plenary strain-induced lattice distortion.

As silicon-based electronic devices rapidly reach their scaling limits, novel two-dimensional (2D) semiconductors, such as graphene nanoribbon, transition metal dichalcogenides, and phosphorene, are becoming promising channel materials. Antimonene has been proved suitable for ultrascaled field-effect transistors (FETs) benefiting from its superior semiconducting properties. Considering that antimonene shows different effective mass from 0°(zigzag) to 30°( armchair), we have calculated the anisotropic transport property of monolayer (ML) antimonene metal−oxide−semiconductor FET (MOSFETs), including on-state current, subthreshold swing, effective mass, intrinsic delay time, and power dissipation. Encouragingly, 0°( zigzag) and 19.1°directions ML antimonene MOSFETs with 4 nm gate length and 1 nm underlap achieve the International Technology Roadmap for Semiconductors (ITRS) high-performance (HP) goal in 2028. The performance of ML antimonene MOSFETs still can fulfill the ITRS HP goal, when the spin−orbit coupling effect is considered. The magnitude of on-state currents in all calculations generally varies inversely with the effective mass. Therefore, we predict that other transmission directions with effective masses between 0.291 and 0.388 m 0 can also achieve the ITRS HP goal, which enables antimonene to be a promising channel material.

The nanowire (NW) and gate-all-around (GAA) technologies are regarded as the ultimate solutions to sustain Moore’s law benefitting from the exceptional gate control ability. Herein, we conduct a comprehensive ab initio quantum transportation calculation at different diameters (single trigonal-tellurium NW (1Te) and three trigonal-tellrium NW (3Te)) sub-5 nm tellurium (Te) GAA NW metal–oxide-semiconductor field-effect transistors (MOSFETs). The results claim that the performance of 1Te FETs is superior to that of 3Te FETs. Encouragingly, the single Te (1Te) n-type MOSFET with 5 nm gate length achieves International Technology Roadmap for Semiconductors (ITRS) high-performance (HP) and low-dissipation (LP) goals simultaneously. Especially, the HP on-state current reaches 6479 μA/μm, 7 times higher than the goal (900 μA/μm). Moreover, the subthreshold swing of the n-type 1Te FETs even hits a thermionic limit of 60 mV/dec. In terms of the spin-orbit coupling effect, the drain currents of devices are further improved, particularly the p-type Te FETs can also achieve the ITRS HP goal. Hence, the GAA Te MOSFETs provide a feasible approach for state-of-the-art sub-5 nm device applications.

Oxygen evolution reaction (OER) plays a crucial role in the field of renewable and clean energy such as electric vehicle and fuel cell. The research towards non-noble metals and highly...