Electronic structure analysis of two-dimensional materials

Concerted collaboration of experiment and theory in silicene research

Abstract

Although the theoretical possibility of silicene, a Si counterpart of graphene, was already discussed in a paper published in 1994, it is only recently that its experimental synthesis was reported. Unlike graphene, which can be obtained by mechanically exfoliating graphite, silicene and other honeycomb lattices of homologous elements lack their graphitic counterparts. As a result, experimental reports of their synthesis are through epitaxial growth on single crystal substrates, where substrate effects on crystal and electronic structures are non-negligible. The characterization of such materials requires various complementary techniques while first-principles calculations are indispensable to understand these results, especially those on electronic structures. In this article, the significance of concerted collaboration of experiment and theory in two-dimensional materials research is discussed based on our own experience.