Enhanced spin Hall ratio in twodimensional semiconductors  

作　　者：Jiaqi Zhou Samuel Poncé Jean-Christophe Charlier 

机构地区：[1]Institute of Condensed Matter and Nanosciences(IMCN),Universitécatholique de Louvain(UCLouvain),Chemin desÉtoiles 8,B-1348 Louvain-la-Neuve,Belgium [2]European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences(IMCN),Universitécatholique de Louvain(UCLouvain),Chemin desÉtoiles 8,B-1348 Louvain-la-Neuve,Belgium [3]WEL Research Institute,Avenue Pasteur 6,B-1300 Wavre,Belgium

出　　处：《npj Computational Materials》2024年第1期620-627,共8页计算材料学(英文)

基　　金：S.P.acknowledges the support from the Fonds de la Recherche Scientifique de Belgique(F.R.S.-FNRS);J.Z.and J.-C.C.acknowledge financial support from the Fédération Wallonie-Bruxelles through the ARC Grant“DREAMS”(No.21/26-116);from the EOS project“CONNECT”(No.40007563);from the Belgium F.R.S.-FNRS through the research project(No.T.029.22F);Computational resources have been provided by the PRACE award granting access to MareNostrum4 at Barcelona Supercomputing Center(BSC);Spain and Discoverer in Sofia Tech,Bulgaria(OptoSpin project ID.2020225411);by the Consortium desÉquipements de Calcul Intensif(CÉCI),funded by the F.R.S.-FNRS under Grant No.2.5020.11;by the Walloon Region,as well as computational resources awarded on the Belgian share of the EuroHPC LUMI supercomputer.

摘　　要：The conversion efficiency from charge current to spin current via the spin Hall effect is evaluated by the spin Hall ratio(SHR).Through state-of-the-art ab initio calculations involving both charge conductivity and spin Hall conductivity,we report the SHRs of the III-Vmonolayer family,revealing an ultrahigh ratio of 0.58 in the hole-doped GaAs monolayer.In order to find more promising 2D materials,a descriptor for high SHR is proposed and applied to a high-throughput database,which provides the fully relativistic band structures and Wannier Hamiltonians of 216 exfoliable monolayer semiconductors and has been released to the community.Among potential candidates for high SHR,the MXene monolayer Sc2CCl2 is identified with the proposed descriptor and confirmed by computation,demonstrating the descriptor validity for high SHR materials discovery.

关 键 词：RATIO MONOLAYER validity 

分 类 号：R54[医药卫生—心血管疾病]