The Atomic Arrangement, Structural and Electronic Properties of Si2BN by Density Functional Theory

A new class of hexagonal graphene-like lattice with an sp2-bonding configuration consisting of Si, B, and N with covalent bonds in the intralayer and van der Waals bond in the interlayer. In this research, three possible atomic arrangements for the Si2BN in the bulk state have been studied, and then the structural and electronic properties of the most stable crystal structure of Si2BN have been investigated in the framework of density functional theory with different approximations such as PBE, LDA, PBEsol, Vdw, HSE. The calculations have been performed by the Projector Augmented Plane Wave (PAW) method as implemented in the Quantum Espresso (QE) package. The most stable crystal structure of Si2BNhas been indicated by the calculation of the Energy–volume curve, Cohesive Energy, Formation energy, bond length, and enthalpy of different crystal structures of Si2BNfor different pressure. The structure is found to be metallic in bulk and monolayer state caused by the presence of Si atoms. By considering the orbitals of each atom in creating the total density of states, it is obvious that the p orbital of B and Si1 atoms at EF possess the majority of contributions in the valence and conduction bands, respectively. In creating the monolayer structure, the optimal Vacuum for all approximations is considered to be 12Ao. It should be noted that monolayer Si2BNcalculations have also shown metallic properties but the length of the bond has been changed. In creating the bilayer structure, the optimal interlayer separation and interaction energy have been investigated.