Controlling Spin-Orbit Coupling to Tailor Type-II Dirac Bands

NiTe2, a type-II Dirac semimetal with a strongly tilted Dirac band, has been explored extensively to understand its intriguing topological properties. Here, using density functional theory calculations, we report that the strength of the spin-orbit coupling (SOC) in NiTe2 can be tuned by Se substitution. This results in negative shifts of the bulk Dirac point (BDP) while preserving the type-II Dirac band. Indeed, combined studies using scanning tunneling spectroscopy and angle-resolved photoemission spectroscopy confirm that the BDP in the NiTe2-xSex alloy moves from +0.1 eV (NiTe2) to -0.3 eV (NiTeSe) depending on the Se concentrations, indicating the effective tunability of type-II Dirac Fermions. Our results demonstrate an approach to tailor the type-II Dirac band in NiTe2 by controlling the SOC strength via chalcogen substitution. This approach can be applicable to different types of topological materials.