Influence of strain and electric field on the properties of silicane

We investigate the influence of strain and electric field on the properties of a silicane sheet. Some elastic parameters of silicane, such as an in-plane stiffness of 52.55 N/m and a Poisson’s ratio of 0.24, are obtained by calculating the strain energy. Compared with silicene, silicane is softer because of its relatively weaker Si–Si bonds. The band structure of silicane is tunable by a uniform tensile strain, with the increase of which the band gap decreases monotonously. Moreover, silicane undergoes an indirect–direct gap transition under a small strain, and a semiconductor–metal transition under a large strain. The electric field can change the Si–H bond length of silicane significantly. When a strong field is applied, the H atom at the high potential side becomes desorbed, while the H atom at the low potential side keeps bonded. So an external electric field can help to produce single-side hydrogenated silicene from silicane. We believe this study will be helpful for the application of silicane in the future.

Comparisons between adsorption and diffusion of alkali,alkaline earth metal atoms on silicene and those on silicane:Insight from first-principles calculations

The adsorption and diffusion behaviors of alkali and alkaline-earth metal atoms on silicane and silicene are both investigated by using a first-principles method within the frame of density functional theory.Silicane is staler against the metal adatoms than silicene.Hydrogenation makes the adsorption energies of various metal atoms considered in our calculations on silicane significantly lower than those on silicene.Similar diffusion energy barriers of alkali metal atoms on silicane and silicene could be observed.However,the diffusion energy barriers of alkali-earth metal atoms on silicane are essentially lower than those on silicene due to the small structural distortion and weak interaction between metal atoms and silicane substrate.Combining the adsorption energy with the diffusion energy barriers,it is found that the clustering would occur when depositing metal atoms on perfect hydrogenated silicene with relative high coverage.In order to avoid forming a metal cluster,we need to remove the hydrogen atoms from the silicane substrate to achieve the defective silicane.Our results are helpful for understanding the interaction between metal atoms and silicene-based two-dimensional materials.

Textured and toughened high-entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C-SiCw ceramics

High-entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C ceramics,with different contents(0,5,10,and 20 vol.%)of Si C whiskers(SiCw),were fabricated by spark plasma sintering using raw powders synthesized via carbothermal reduction.The application of a uniaxial compaction force led to texture development of the SiCw within the(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C matrix.Fracture toughness increased with the increase in SiCw content,while Vickers hardness remains almost unchanged.The toughness of(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C-20 vol.%SiCw ceramics reached 4.3±0.3 MPa m^(1/2),which was approximately 43%higher than that of the monolithic(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C ceramic(3.0±0.2 MPa m1/2).The main toughening mechanisms were attributed to crack deflection,whisker debonding,and whisker pullout.