Investigation of structural, electronic and thermoelectric properties of two-dimensional graphdiyne/borophene monolayers and hetero-bilayers

Abstract

Abstract The integration of dissimilar 2D materials is important for nanoelectronic and thermoelectric applications. Among different polymorphs and different bond geometries, borophene and graphdiyne (GDY) are two promising candidates for these applications. In the present paper, we have studied hetero-bilayers comprising graphdiyne–borophene (GDY–BS) sheets. Three structural models, namely S0, S1 and S2 have been used for borophene sheets. The optimum interlayer distance for the hetero-bilayers was obtained through binding energy calculations. Then, the structure and electronic properties of the monolayers and hetero-bilayers were individually examined and compared. GDY monolayer was shown to be a semiconductor with a band gap of 0.43 eV, while the borophene monolayers, as well as all studied hetero-bilayers showed metallic behavior. The thermoelectric properties of borophene and GDY monolayers and the GDY–BS bilayers were calculated on the basis of the semi-classical Boltzmann theory. The results showed signs of improvement in the conductivity behavior of the hetero-bilayers. Furthermore, considering the increase in Seebeck coefficient and the conductivity for all the structures after calculating figure of merit and power factor, a higher power factor and more energy generation were observed for bilayers. These results show that the GDY–BS hetero-bilayers can positively affect the performance of thermoelectric devices.