Accurate electronic band gaps of two-dimensional materials from the local modified Becke-Johnson potential

Abstract

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of electronic states is a prerequisite to design electronic or optoelectronic applications of two-dimensional materials, however, most of the theoretical methods we have available to compute band gaps are either inaccurate, computationally expensive, or only applicable to bulk systems. Here we show that reliable band structures of nanostructured systems can now be efficiently calculated using density-functional theory with the local modified Becke-Johnson exchange-correlation functional that we recently proposed. After re-optimizing the parameters of this functional specifically for two-dimensional materials, we show, for a test set of almost 300 systems, that the obtained band gaps are of comparable quality as those obtained using the best hybrid functionals, but at a very reduced computational cost. These results open the way for accurate high-throughput studies of band-structures of two-dimensional materials and for the study of van der Waals heterostructures with large unit cells.

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• Ab-initio study of the energy competition between Γand K valleys in bilayer transition metal dichalcogenides
• Density-functional approach to the band gaps of finite and periodic two-dimensional systems
• Electronic structures and stability investigation of the new class of large band gap topological insulators MTl${}_4$Te${}_3$ (M = Cd, Hg)
• Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems
• Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals