Two-Dimensional Electron Gas in MoSi_(2)N_(4)/VSi_(2)N_(4)Heterojunction by First Principles Calculation

Van der Waals(vdW)layered two-dimensional(2D)materials,which may have high carrier mobility,valley polarization,excellent mechanical properties and air stability,have been widely investigated before.We explore the possibility of producing a spin-polarized two-dimensional electron gas(2DEG)in the heterojunction composed of insulators MoSi_(2)N_(4)and VSi_(2)N_(4)by using first-principles calculations.Due to the charge transfer effect,the 2DEG at the interface of the MoSi_(2)N_(4)/VSi_(2)N_(4)heterojunction is found.Further,for different kinds of stacking of heterojunctions,lattice strain and electric fields can effectively tune the electronic structures and lead to metal-to-semiconductor transition.Under compressive strain or electric field parallel to c axis,the 2DEG disappears and band gap opening occurs.On the contrary,interlayer electron transfer enforces the system to become metallic under the condition of tensile strain or electric field anti-parallel to c axis.These changes are mainly attributed to electronic redistribution and orbitals’reconstruction.In addition,we reveal that MoSi_(2)N_(4)/VSi_(2)N_(4)lateral heterojunctions of armchair and zigzag edges exhibit different electronic properties,such as a large band gap semiconductor and a metallic state.Our findings provide insights into electronic band engineering of MoSi_(2)N_(4)/VSi_(2)N_(4)heterojunctions and pave the way for future spintronics applications.

Enhanced grain refinement of Al-Si alloys by novel Al-V-B refiners

Al-V-B master alloy is promising for refining Al-Si alloys,yet its optimal composition with superior efficacy remains to be explored.In this work,the evolution of refining phases in the Al-10 Si/Al-V-B system with different V:B ratios was evaluated by thermodynamic calculations,based on which the Al-V-B refiners with V:B=1:1 and 5:1 were designed.Refining trails demonstrated that they could significantly reduce the grain size of Al-10 Si(wt.%)alloy from 1736 to 184-245μm with industrial addition amount.Detailed examinations results clarify that when V:B ratio is 1:1 the nucleation particle is(V,Al)B_(2),which has a VB_(2)-AlB_(2) core-shell structure and therefore presents the nucleation capability as AlB_(2) particle.When V:B ratio is as high as 5:1,the nucleation particle is pure VB_(2).Density functional theory(DFT)calculation indicates that(0001)VB_(2)/(111)α-Al interface has the lowest interfacial energy such that highest nucleation potency among other types of diboride/α-Al interfaces under consideration.The outcomes of this work provide fundamental guidance to develop superior V-B based refiners for Al-Si alloys.