文献类型：期刊文献

英文题名：Electronic, magnetic properties of 4d series transition metal substituted black phosphorene: A first-principles study

作者：Wang, Yusheng[1,3,4];Song, Nahong[2,3,4];Dong, Na[1];Zheng, Yafeng[2];Yang, Xiaohui[1];Jiang, Weifen[1];Xu, Bin[1];Wang, Jianjun[5]

第一作者：Wang, Yusheng

通讯作者：Wang, YS[1]

机构：[1]North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[3]Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China;[4]Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Peoples R China;[5]Zhongyuan Univ Technol, Coll Sci, Zhengzhou 450007, Henan, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China.

年份：2019

卷号：480

起止页码：802-809

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20191106617630);Scopus(收录号：2-s2.0-85062654139);WOS:【SCI-EXPANDED(收录号:WOS:000463008200089)】；

基金：The work was support by the National Natural Science Foundation of China (Grant Nos. 11404112, U1604131, 61841702), Funding scheme for young teachers in colleges and universities in Henan province (Grant No. 2017GGJS077).

语种：英文

外文关键词：Black phosphorene; Diluted magnetic semiconductor; Dop; 4d transition metal

摘要：To enrich the electronic and induce useful magnetic properties of the monolayer black phosphorene (BP) we study the structural, electric and magnetic properties of substitutional 4d transition metal (TM) impurities in BP by means of first-principles methods. In the 4d single TM atom doped cases, the magnetic moment shows oscillation character with the increasing of the 4d shell valence electrons, which is attributed to the P-p and TM-d orbital hybridization mechanism. We found no spin polarized state in the Y, Nb, Tc, Rh and Cd doped BP. In other systems, the spin polarized states are found. Importantly, the 4d TMs also enrich the electronic properties of BP, such as half-metallic, metallic and semiconducting features. For two same TMs doped BP, the 2Mo doping on the both sides of BP show a half-metal character. Only 2Nb doped BP shows diluted magnetic semiconductor (DMS) character. Interestingly, for two different TMs doped BP, the DMS characteristics can be found in the MoY-BP, MoNb-BP, MoTc-BP and MoRh-BP cases. It is worth to be expected that doping with different 4d TMs is a promising method to realize the DMS properties of BP.