Quantum anomalous Hall effect and giant Rashba spin-orbit splitting in graphene system co-doped with boron and 5d transition-metal atoms

Quantum anomalous Hall effect (QAHE) is a fundamental quantum transport phenomenon in condensed matter physics. Until now, the QAHE has only been experimentally realized for Cr/V-doped (Bi, Sb)₂Te₃ but at an extremely low observational temperature, thereby limiting its potential application in dissipationless quantum electronics. By employing first-principles calculations, we study the electronic structures of graphene co-doped with 5d transition metal and boron atoms based on a compensated n–p co-doping scheme. Our findings are as follows: i) The electrostatic attraction between the n- and p-type dopants effectively enhances the adsorption of metal adatoms and suppresses their undesirable clustering. ii) Hf-B and Os-B co-doped graphene systems can establish long-range ferromagnetic order and open larger nontrivial band gaps because of the stronger spin-orbit coupling with the non-vanishing Berry curvatures to host the high-temperature QAHE. iii) The calculated Rashba splitting energies in Re–B and Pt–B co-doped graphene systems can reach up to 158 and 85 meV, respectively, which are several orders of magnitude higher than the reported intrinsic spin-orbit coupling strength.