Chemical Physics ( IF 2.3 ) Pub Date : 2020-06-26 , DOI: 10.1016/j.chemphys.2020.110908 Hamdollah Salehi , Zohre Javdani , Peiman Amiri
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 and 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.
中文翻译:
单层和双层Si 2 BN的电气和机械性能以及热电效率的提高:第一性原理研究
在本文中,利用密度泛函计算来确定在存在和不存在双轴应变的情况下单层Si 2 BN(Si 2 BN mono)的特性和热电效率的提高。此外,我们研究了双层Si 2 BN(Si 2 BN bi)的八种不同堆叠的结构稳定性以及热电和电子性能。通过Si 2 BN mono和Si 2 BN bi的能带结构观察到金属行为。这个问题促使人们强调金属特性,包括每弛豫时间的电导率(σ/τ)和功函数(WF)。通过比较石墨烯和Si 2 BN的σ/τ和WF ,可以得出σ/ τgheraphene小于 和 与WF石墨烯接近。最后,Si 2 BN单晶的无应变和在费米能量上具有+ 10%应变的最高品质因数(ZT)分别为0.15和0.16。此外,对于Si 2 BN bi的A 1 B 2堆叠,在费米能级以下的能量为0.76 。