Dispersion-corrected density functional theory (DFT) calculations reveal that the layered electride of dicalcium nitride (Ca₂N) exhibits stronger interlayer binding interactions but lower interlayer friction behavior than that of traditional layered lubricants weakly bonded by van der Waals (vdW) interactions, such as graphite, h-BN, and MoS₂. These results are attributed to the two-dimensional (2D) homogeneous conduction electrons distribution in the middle of the interlayer space of Ca₂N, which yields a smooth sliding barrier and hence ultralow friction behavior. The interesting results obtained in this study have not only broadened the scope of 2D solid lubricants but also enriched the physical understanding of ultralow friction mechanism for 2D systems.

Diamane, the thinnest sp³-hybridized diamond film, has attracted great interest due to its excellent mechanical, electronic, and thermal properties inherited from both graphene and diamond. In this study, the friction properties of surface hydrogenated and fluorinated diamane (H- and F-diamane) are investigated with dispersion-corrected density functional theory (DFT) calculations for the first time. Our calculations show that the F-diamane exhibits approximately equal friction to graphene, despite the presence of morphological corrugation induced by sp³ hybridization. Comparative studies have found that the coefficient of friction of H-diamane is about twice that of F-diamane, although they have the same surface geometric folds. These results are attributed to the packed charge surface of F-diamane, which can not only effectively shield carbon interactions from two contacting films, but also provide strong electron–electron repulsive interaction, resulting in a large interlayer distance and a small wrinkle of potential energy at the interface. The interesting results obtained in this study have enriched our understanding of the tribological properties of diamane, and are the tribological basis for the design and application of diamane in nanodevices.

The interfacial friction performances of graphene covered and hydrogen-terminated diamond surfaces were investigated comparatively by first-principles calculations within density functional theory (DFT). Both systems exhibit similar excellent lubricating effects under small load, but the graphene covered interface presents small friction than that of hydrogenated system for the larger load. The calculated interfacial friction between two sheets of graphene covered diamond surface increases slowly than that of hydrogenated system in a wide range of pressure scale, and the friction difference between the two systems increases with increasing external pressure, indicating that graphene has flexible lubricating properties with high load-carrying capacity. This behavior can be attributed to the large interlayer space and a more uniform interlayer charge distribution of graphene covered diamond interface. Our investigations suggest that graphene is a promising candidate as solid lubricate used in diamond film, and are helpful for the understanding of interfacial friction properties of diamond film.

First-principles calculations were employed to study the solution and diffusion properties of hydrogen (H) at the Si-rich and C-rich $\Sigma$3(111)[1$\overline{1}$0] ($\Sigma 3_{Si}$ and $\Sigma 3_C$) and $\Sigma$9(221)[1$\overline{1}$0] ($\Sigma$9) grain boundaries (GBs) in 3C-SiC. We constructed GBs of varying sizes and calculated their formation energies and excess volumes to identify the stability of GBs. The $\Sigma$9 GB is more stable and has a relatively open structure compared with the $\Sigma$3 GB. The solution energies of H at the $\Sigma 3_{Si}$, $\Sigma 3_C$ and $\Sigma$9 GBs are significantly reduced to 1.46, 2.30 and 1.47 eV, respectively. These values are much lower than that in the bulk. The negative segregation energies indicate that H is more likely to reside at the GBs rather than in the bulk. The diffusion energy barrier of H in the $\Sigma 3_C$ GB is as high as 1.27 eV, whereas in the $\Sigma 3_{Si}$ GB and $\Sigma$9 GB, the barriers are as low as 0.42 eV and 0.28 eV, respectively. These results suggest that H migration will be suppressed in the $\Sigma 3_C$ GB but promoted in the $\Sigma 3_{Si}$ and $\Sigma$9 GBs. The differences in H diffusion behavior among these three GBs may be attributed to the relatively more open structures of the $\Sigma 3_{Si}$ and $\Sigma$9 GBs compared with the $\Sigma 3_C$ GB. These results are essential for understanding the diffusion mechanism of H and its retention behavior in SiC.

To overcome the physical constraints during the miniaturization of conventional semiconductor devices, spintronics is playing an increasingly prominent role. The Rashba effect, characterized by spin–momentum locking, has emerged as a promising solution to address challenges. Two-dimensional (2D) Janus transition metal dichalcogenides (TMDCs) break spatial inversion symmetry, creating favorable conditions for the Rashba effect. Based on first-principles calculations, 2D Janus materials XMoYZ₂ (X = S/Se/Te; Y = Si/Ge; Z = N/P) were investigated, with strain, external electric field and charge doping employed to modulate the Rashba effect. The strain results reveal that the Rashba constants of XMoYZ₂ increase significantly with compressive strain. Specifically, after applying uniaxial strain, the Rashba constant of TeMoSiP₂ is enhanced to ~2.2 times its initial value. Compressive strain reduces atomic spacing, enhances orbital overlap, and increases spin–orbit coupling (SOC) strength. All the TeMoYZ₂ materials exhibit significant anisotropy under uniaxial strain, which is favorable for spin-oriented transport. SeMoGeP₂ shows an almost linear Rashba constant–electric field correlation, while TeMoGeP₂ and TeMoSiP₂ show non-monotonic variation. The Rashba constant of TeMoSiP₂ can be enhanced to ~2.7 times its intrinsic value under either positive or negative applied electric fields. Charge doping induces negligible changes in the SOC effect. Finally, the optical absorption properties of TeMoGeP₂, TeMoSiN₂, and TeMoSiP₂ were investigated. This study clarifies the mechanism underlying the enhancement of Rashba constants in XMoYZ₂ materials, enriching the research landscape of spintronics.