Electrical and mechanical properties and thermoelectric efficiency enhancement of monolayer and bilayer Si2BN: A first-principle study

Abstract

In this article density functional calculations were utilized to determine the characteristics and the enhancement of thermoelectric efficiency of monolayer Si2BN (Si2BNmono) in the presence and absence of biaxial strain. Furthermore, we studied the structural stability and thermoelectric and electronic properties of eight various stacking of the bilayer Si2BN (Si2BNbi). Metallic behavior was observed as a result of the band structure of Si2BNmono and Si2BNbi. This issue prompted an emphasis on the metallic characteristics comprising electrical conductivity per relaxation time (σ/τ) and Work Function (WF). By comparing the σ/τ and WF between the graphene and Si2BN, it is concluded that σ/τgheraphene is less than σ/τSi2BN and WFSi2BN is close to WFgraphene. Finally, the highest figure of merit (ZT) for Si2BNmono without strain and with + 10% strain on the Fermi energy were 0.15 and 0.16, respectively. Moreover, it was 0.76 for the A1B2 stacking of Si2BNbi for energy below the Fermi level.