Determining atomistic structures of grain boundaries (GBs) is essential to understand structure--property interplay in oxides.Here,different GB superstructures in CuO nanosheets,including (111) and (114) twinning boun...Determining atomistic structures of grain boundaries (GBs) is essential to understand structure--property interplay in oxides.Here,different GB superstructures in CuO nanosheets,including (111) and (114) twinning boundaries (TBs) and (002)/(223) GB,are investigated.Unlike the lower-energy stoichiometric (111) TB,both experimental and first-principles investigations reveal a severe segregation of Cu and O vacancies and a nonstoichiometric property at (114) TB,which may facilitate ionic transportation and provide space for elemental segregation.More importantly,the calculated electronic structures have shown the increased conductivity as well as the unanticipated magnetism in both (114) TB and (002)/(223) GB.These findings could contribute to the race towards the property-directing structural design by GB engineering.展开更多
基金the National Natural Science Foundation of China (Nos.51671148,51271134,J1210061,11674251,51501132, and 51601132)the Hubei Provincial Natural Science Foundation of China (Nos.2016CFB446 and 2016CFB155)+4 种基金the Fundamental Research Funds for the Central Universitiesthe CERS-1-26 (CERSChina Equipment and Education Resources System)the China Postdoctoral Science Foundation (No.2014T70734)the Open Research Fund of Science and Technology on High Strength Structural Materials Laboratory (Central South University)the Suzhou Science and Technology project (No.SYG201619).
文摘Determining atomistic structures of grain boundaries (GBs) is essential to understand structure--property interplay in oxides.Here,different GB superstructures in CuO nanosheets,including (111) and (114) twinning boundaries (TBs) and (002)/(223) GB,are investigated.Unlike the lower-energy stoichiometric (111) TB,both experimental and first-principles investigations reveal a severe segregation of Cu and O vacancies and a nonstoichiometric property at (114) TB,which may facilitate ionic transportation and provide space for elemental segregation.More importantly,the calculated electronic structures have shown the increased conductivity as well as the unanticipated magnetism in both (114) TB and (002)/(223) GB.These findings could contribute to the race towards the property-directing structural design by GB engineering.
