Adsorptions of metal adatoms on graphene-like BC3 and their rich electronic properties： A first-principles study

作     者：Pengfei Sui Jiaqi Dai Yinchang Zhao Zhenhong Dai 隋鹏飞;戴佳琦;赵银昌;戴振宏

作者机构：Department of Physics Yantai UniversityYantai 264005China Department of Physics. Renmin University of China Beijing 100872 China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2018年第27卷第9期

页      面：550-557页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11774396 and 11704322) Shandong Natural Science Funds for Doctoral Program,China(Grant No.ZR2017BA017) 

主　　题：density functional theory metal adatoms graphene-like BC sheet anomalous Hall conductivity 

摘      要：Density functional calculations have been performed to investigate the adsorption of twenty two different kinds of metal adatoms on graphene-like BC3. In contrast to the graphene adsorbed with adatoms, the BC3 with adatoms shows many interesting properties.（1） The interaction between the metal adatoms and the BC3 sheet is remarkably strong. The Li, Na, K, and Ca possess the binding energies larger than the cohesive energies of their corresponding bulk metals.（2）The Li, Na, and K adatoms form approximately ideal ionic bonds with BC3, while the Be, Mg, and Ca adatoms form ionic bonds with BC3 with slight hybridization of covalent bonds. The Al, Ga, In, Sn, and all transition metal adatoms form covalent bonds with BC3.（3） For all the structures studied, there exhibit metal, half-metal, semiconducting, and spin-semiconducting behaviors. Especially, the BC3 with Co adatom shows a quantum anomalous Hall（QAH） phase with a Chern number of -1 based on local density approximation calculations.（4） For Li, Na, K, Ca, Ga, In, Sn, Ti, V, Cr,Ni, Pd, and Pt, there exists a trend that the adatom species with lower ionization potential have lower work function. Our results indicate the potential applications of functionalization of BC3 with metal adatoms.