摘要：
Magnetic semiconductors, with semiconductivity and ferromagnetism simultaneously, have promising important applications as storage devices. However, the ordered ferromagnetic state easily suffers from enhanced thermal fluctuation, inducing a very small Curie temperature. Here we have successfully predicted a new 2D small-gap MoS(2)magnetic semiconductor. Instead, almost all of the reported MoS(2)phase was nonmagnetic whether it exhibited semiconducting or metal behavior. Monte Carlo simulations showed that its Curie temperature could approach 130 K and could be further enhanced through applying biaxial tensile strain. The revealed atomic bonding pattern paves a new way to explore novel electronic and magnetic materials.
摘要：
The high-spin-polarized electronic state has been a central concept in applications such as storage materials and magnetic injection sources. In this work, we predicted the existence of a novel 2D CrO(2)lattice, wherein electrons around the Fermi level were indicated to be completely spin-polarized with an ultra-wide energy range. Monte Carlo simulations showed that such an ordered spin state could be maintained to a temperature of 280 K, and further enhanced through strain or hole doping. The predicted structure here inspired us to archive ideal 2D materials as magnetic storage devices or spin injection sources.
期刊：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,2019年256(11):1900185- ISSN：0370-1972
通讯作者：
Tang, Zhen-Kun;Chen, Mingyang
作者机构：
[Luo, Lin-Tao; Deng, Xiao-Hui; Zhang, Deng-Yu; Tang, Zhen-Kun] Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.;[Chen, Mingyang] Beijing Computat Sci Res Ctr, Beijing 100193, Peoples R China.
通讯机构：
[Tang, Zhen-Kun] H;[Chen, Mingyang] B;Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.;Beijing Computat Sci Res Ctr, Beijing 100193, Peoples R China.
关键词：
density functional theory;semiconductor photocatalysts;two-dimensional heterostructures
摘要：
<jats:sec><jats:label /><jats:p>Semiconductor photocatalysts have received a lot of attention because of their wide range of applications in solving energy and environmental problems. In this work, the electronic structure and optical properties of two‐dimensional (2D) heterostructures of bismuth oxyhalides (BiOX, X = Cl, Br, I) and transition‐metal oxides (YO<jats:sub>3</jats:sub>, Y = Mo, W) are studied by density functional theory. The results reveal that the 2D BiOX–YO<jats:sub>3</jats:sub> heterostructures are semiconductors with band gaps of 0–1.41 eV. Electronic structure analyses indicate that the valence band maximum (VBM) and conduction band minimum (CBM) of BiOX–YO<jats:sub>3</jats:sub> are spatially separated and reside in the BiOX and YO<jats:sub>3</jats:sub> layers, respectively. The electron effective masses of BiOI–YO<jats:sub>3</jats:sub> (Y = Mo, W) heterostructures, especially BiOI–WO<jats:sub>3</jats:sub>, are significantly lower than those of BiOI and YO<jats:sub>3</jats:sub>. BiOI–YO<jats:sub>3</jats:sub> (Y = Mo, W) heterostructures exhibit a good absorption in the visible light region. The enhanced optoelectronic properties of BiOI–YO<jats:sub>3</jats:sub> are found to be related to the comparably large lattice mismatches between BiOI and YO<jats:sub>3</jats:sub>. The ultra‐low electron effective mass and good visible absorption of the BiOI–WO<jats:sub>3</jats:sub> heterostructure make it a promising candidate for the high‐efficient photocatalyts for water‐splitting.</jats:p></jats:sec>
作者机构：
[Xiaohui Deng; Mingsu Si; Jiayu Dai] Department of Physics and Electronic Information Science,Hengyang Normal University;[Xiaohui Deng; Mingsu Si; Jiayu Dai] Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education,Lanzhou University;[Xiaohui Deng; Mingsu Si; Jiayu Dai] Department of Physics,College of Science,National University of Defense Technology
会议名称：
第九届计算纳米科学与新能源材料国际研讨会
会议时间：
2016-06-22
会议地点：
中国上海
摘要：
<正>Modern electronic technology based on silicon semiconductor is faced with the limit from thermal effect and quantum effect.Therefore,to look for new alternative materials becomes to be an important
作者机构：
[Zeng, Jing; Deng, Xiaohui] Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China.;[Si, Mingsu] Lanzhou Univ, Minist Educ, Key Lab Magnetism & Magnet Mat, Lanzhou 730000, Peoples R China.;[Lu, Wei] Hong Kong Polytech Univ, Univ Res Facil Mat Characterizat & Device Fabrica, Hong Kong, Hong Kong, Peoples R China.
通讯机构：
[Deng, Xiaohui] H;Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China.
关键词：
EPL;Europhysics Letters
摘要：
The modulation of the band gap in the two-dimensional carbon materials is of importance for their applications as electronic devices. By first-principles calculations, we propose a model to control the band gap size of <i>γ<i/>-graphyne. The model is named as <i>p<i/>-<i>n<i/> codoping, <i>i.e.<i/>, using B and N atoms to codope into <i>γ<i/>-graphyne. After codoping, the B atom plays the role of <i>p<i/> dopant and the N atom acts as <i>n<i/> dopant. The Fermi energy level returns around the forbidden zone and the band gap of <i>γ<i/>-graphyne becomes bigger or smaller. Moreover, the gaps exhibit an oscillating behaviour in the different codoping configurations. The proposed model serves as new insights for a better modulation of the electronic properties of 2D carbon materials.
作者机构：
[Zeng, Jing; Deng, Xiaohui] Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China.;[Si, Mingsu] Lanzhou Univ, Minist Educ, Key Lab Magnetism & Magnet Mat, Lanzhou 730000, Peoples R China.;[Lu, Wei] Hong Kong Polytech Univ, Univ Res Facil Mat Characterizat & Device Fabrica, Hong Kong, Hong Kong, Peoples R China.
通讯机构：
[Deng, Xiaohui] H;Hengyang Normal Univ, Dept Phys & Elect Informat Sci, Hengyang 421008, Peoples R China.
摘要：
A theoretical model is presented that reveals the mechanism of spontaneous boron doping of graphene and is consistent with the microwave plasma experiment choosing trimethylboron as the doping source (Tang et al. (2012) [19]). The spontaneous boron doping originates from the synergistic effect of B and other groups (C, H, CH, CH2 or CH3) decomposing from trimethylboron. This work successfully explains the above experimental phenomenon and proposes a novel and feasible method aiming at B doping of graphene. The mechanism presented here may be also suitable for other two-dimensional carbon-based materials. (C) 2016 Elsevier B.V. All rights reserved.
