作者机构：
[Wei, Xiao-Lin; Guo, Gen-Cai] Xiangtan Univ, Dept Phys, Hunan Key Lab Micronano Energy Mat & Device, Xiangtan 411105, Hunan, Peoples R China.;[Ma, Shangyi; Wei, Xiao-Lin; Tang, Zhen-Kun; Guo, Gen-Cai; Liu, Li-Min] Beijing Computat Sci Res Ctr, Beijing 3, Peoples R China.;[Tang, Zhen-Kun] Hengyang Normal Univ, Dept Phys, Hengyang 421008, Peoples R China.;[Tang, Zhen-Kun] Hengyang Normal Univ, Dept Elect, Hengyang 421008, Peoples R China.;[Tang, Zhen-Kun] Chengdu Green Energy & Green Mfg Technol R&D Ctr, Chengdu 610207, Sichuan, Peoples R China.
通讯机构：
[Wei, Xiao-Lin] X;Xiangtan Univ, Dept Phys, Hunan Key Lab Micronano Energy Mat & Device, Xiangtan 411105, Hunan, Peoples R China.
摘要：
Two-dimensional (2D) layered materials receive a lot of attention because of their outstanding intrinsic properties and wide applications. In this work, the structural, electronic and magnetic properties of nickel hydroxides (Ni(OH)(2)) and nitrides XN (X = B, Al, and Ga) heterostructures are studied by first-principles calculations. The results show that the pristine monolayer Ni(OH)(2) owns no macro magnetism with antiferromagnetic (AFM) coupling between two nearest Ni atoms, the electronic structure can be modulated through the heterostructures. The Ni(OH)(2)-GaN and Ni(OH)(2)-AlN heterostructures retain the AFM coupling, while Ni(OH)(2)-BN heterostructure have a larger magnetic moment with ferromagnetic (FM) coupling. The complete electron-hole separation is found in the Ni(OH)(2)-GaN heterostructure. The tunable electronic and magnetic properties of the Ni(OH)(2)-XN heterostructures open a new door to design the spintronic devices in the 2D stacked nanostructures.
期刊：
Journal of Materials Chemistry C,2015年3(13):3189-3197 ISSN：2050-7526
通讯作者：
Liu, Li-Min
作者机构：
[Tang, Zhen-Kun; Zhang, Yan-Ning; Li, Xi-Bo; Liu, Li-Min] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.;[Zhang, Deng-Yu; Tang, Zhen-Kun] Hengyang Normal Univ, Dept Phys, Hengyang 421008, Peoples R China.;[Zhang, Deng-Yu; Tang, Zhen-Kun] Hengyang Normal Univ, Dept Elect, Hengyang 421008, Peoples R China.;[Zhang, Yan-Ning] Chengdu Green Energy & Green Mfg Technol R&D Ctr, Chengdu 610207, Sichuan, Peoples R China.
通讯机构：
[Liu, Li-Min] B;Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
摘要：
In order to design the high-performance spintronics, it is rather critical to develop new materials, which can easily regulate the magnetism of nanostructures. In this work, the electronic properties of two dimensional (2D) square-pyramidal vanadium dioxide (S-VO2) are explored based on first-principles calculations. The results reveal that the monolayer S-VO2 is an ideal flexible platform to manipulate the magnetic properties by either biaxial compressive strain or surface modification. Although the ground state of the pristine S-VO2 is a direct semiconductor with antiferromagnetic (AFM) coupling between two nearest V atoms, the monolayer S-VO2 becomes ferromagnetic (FM) under a biaxial compressive strain. Furthermore, the monolayer S-VO2 can be tuned from a nonmagnetic semiconductor to a magnetic semiconductor and even to a half-metal through surface modification. The tunable magnetic properties of the monolayer S-VO2 make it a promising candidate for applications in spin-devices.
作者机构：
[Lau, Woon-Ming; Tang, Zhen-Kun; Zhang, Yan-Ning; Liu, Li-Min] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.;[Zhang, Deng-Yu; Tang, Zhen-Kun] Hengyang Normal Univ, Dept Phys, Hengyang 421008, Peoples R China.;[Zhang, Deng-Yu; Tang, Zhen-Kun] Hengyang Normal Univ, Dept Elect, Hengyang 421008, Peoples R China.;[Lau, Woon-Ming; Zhang, Yan-Ning] Chengdu Green Energy & Green Mfg Technol R&D Ctr, Chengdu 610207, Sichuan, Peoples R China.
通讯机构：
[Liu, Li-Min] B;Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
摘要：
Three-dimensional (3D) hybrid layered materials receive a lot of attention because of their outstanding intrinsic properties and wide applications. In this work, the stability and electronic structure of three-dimensional graphene-MoS2 (3DGM) hybrid structures are examined based on first-principle calculations. The results reveal that the 3DGMs can easily self-assembled by graphene nanosheet and zigzag MoS2 nanoribbons, and they are thermodynamically stable at room temperature. Interestingly, the electronic structures of 3DGM are greatly related to the configuration of joint zone. The 3DGM with odd-layer thickness MoS2 nanoribbon is semiconductor with a small band gap of 0.01-0.25 eV, while the one with even-layer thickness MoS2 nanoribbon exhibits metallic feature. More importantly, the 3DGM with zigzag MoS2 nanoribbon not only own the large surface area and effectively avoid the aggregation between the different nanoribbons, but also can remarkably enhance Li adsorption interaction, thus the 3DGM have the great potential as high performance lithium ion battery cathodes.
期刊：
Journal of Applied Physics,2014年115(20):204302-204302-6 ISSN：0021-8979
通讯作者：
Liu, Li-Min
作者机构：
[Zhang, Hui; Lau, Woon-Ming; Tang, Zhen-Kun; Liu, Li-Min] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.;[Tang, Zhen-Kun] Hengyang Normal Univ, Dept Phys, Hengyang 421008, Peoples R China.;[Tang, Zhen-Kun] Hengyang Normal Univ, Dept Elect, Hengyang 421008, Peoples R China.;[Liu, Hao; Lau, Woon-Ming] Chengdu Green Energy & Green Mfg Technol R&D Ctr, Chengdu 610207, Sichuan, Peoples R China.
通讯机构：
[Liu, Li-Min] B;Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
摘要：
Transition metal dichalcogenides (TMDs) have many potential applications, while the performances of TMDs are generally limited by the less surface active sites and the poor electron transport efficiency. Here, a novel three-dimensional (3D) structure of molybdenum disulfide (MoS2) with larger surface area was proposed based on first-principle calculations. 3D layered MoS2 structure contains the basal surface and joint zone between the different nanoribbons, which is thermodynamically stable at room temperature, as confirmed by first principles molecular dynamics calculations. Compared the two-dimensional layered structures, the 3D MoS2 not only owns the large surface areas but also can effectively avoid the aggregation. Interestingly, although the basal surface remains the property of the intrinsic semiconductor as the bulk MoS2, the joint zone of 3D MoS2 exhibits semimetallic, which is derived from degenerate 3d orbitals of the Mo atoms. The high stability, large surface area, and high conductivity make 3D MoS2 have great potentials as high performance catalyst.
