Doping‐Induced Switching Between Spin and Anomalous Hall Responses in ZrBr Monolayers

Abstract

Abstract The control of spin Hall conductivity (SHC) and Berry curvature in 2D materials is central to the development of next‐generation quantum and spintronic devices. In this work, the interplay is explored between spin–orbit coupling, magnetism, and topology in hexagonal‐layered ZrBr monolayers and their doped variants using first‐principles density functional theory combined with Wannier‐based interpolation. By systematically introducing Ti, Ni, and Nb dopants at the Zr site, it is revealed that how the choice of dopant guided by its electronic configuration and periodic table group dictates the resulting electronic and topological responses. Pristine ZrBr exhibits Dirac‐like dispersions with pronounced spin hall conductivity (SHC) near the Fermi level, whereas doping induces distinct modifications: Ti, belonging to the same group as Zr introduces localized states that flatten the band structure and suppress spin transport. Nb preserves dispersive features and stabilizes the topological character and Ni generates emergent magnetic moments, leading to a reversal between SHC and anomalous Hall conductivity (AHC), and destabilizes the host lattice. These contrasting effects highlight a doping‐induced crossover between different Hall transport regimes, ranging from topological insulators to trivial and topological metals. These results position doped ZrBr monolayers as a versatile material platform for Berry curvature engineering, offering new routes toward programmable spintronic functionalities.