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材料导报  2021, Vol. 35 Issue (10): 10017-10022    https://doi.org/10.11896/cldb.19080074
  无机非金属及其复合材料 |
羟基修饰单层砷烯及锑烯的电子结构与光学性质
方文玉1,2, 张鹏程1, 赵军1
1 湖北医药学院公共卫生与管理学院,十堰 442000
2 湖北大学材料科学与工程学院,武汉 430062
The Electronic Structure and Optical Properties of Hydroxylated Arsenene/Antimonene
FANG Wenyu1,2, ZHANG Pengcheng1, ZHAO Jun1
1 Public Health and Management School, Hubei University of Medicine, Shiyan 442000, China
2 School of Materials Science and Engineering, Hubei University, Wuhan 430062, China
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摘要 本工作采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了单层砷烯和锑烯,以及羟基(-OH)表面修饰砷烯和锑烯的晶体结构、稳定性、电子结构和光学性质。计算结果表明:经过修饰后,砷烯及锑烯的晶格常数、键角、键长均变大,褶皱厚度变小,且均具有较好的稳定性。电子结构分析表明,羟基修饰后的砷烯及锑烯转变为狄拉克材料,拥有超高载流子迁移率,且能带结构具有较好的线性色散。光学性质显示,修饰后的砷烯及锑烯的吸收光谱明显红移, 对太阳光谱的吸收效果明显增强, 表明其在未来光电子设备等领域中具有广阔的应用前景。
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方文玉
张鹏程
赵军
关键词:  砷烯  锑烯  电子结构  狄拉克材料  光学性质    
Abstract: Using the first principle calculation based on the density functional theory, we have systematically investigated the structure stability and electronic properties of arsenene, antimonene, As-OH and Sb-OH. The results show that the lattice constant, bond angle and bond length of arsenene and antimonene become larger after being chemically decorated, the buckling height becomes smaller, and both have better stability. The electronic structure analysis shows that the As-OH and Sb-OH are converted into Dirac materials, which have high carrier mobility and band structure with good linear dispersion. The optical properties show that the absorption spectra of the As-OH and Sb-OH are obviously red-shifted, and the absorption effect on the solar spectrum is obviously enhanced, indicating that it has good application prospects in the field of optoelectro-nic equipment in the future.
Key words:  arsenene    antimonene    electronic structure    Dirac materials    optical properties
               出版日期:  2021-05-25      发布日期:  2021-06-04
ZTFLH:  O641  
基金资助: 湖北医药学院人才启动金项目(2018QDJZR22)
通讯作者:  stzhao@163.com   
作者简介:  方文玉,湖北医药学院讲师,2013年毕业于武汉理工大学凝聚态物理专业,以第一作者身份在国内外学术期刊上发表论文10篇,研究工作主要围绕太阳能选择性吸收涂层设计,新型二维材料的电子结构,光学性质和热电性质。主持厅局级项目1项、校级项目1项,参与湖北省教育厅项目1项。
赵军,博士,湖北医药学院副教授。主要研究兴趣为计算物理、数据科学。近五年发表SCI论文7篇,主持厅局级项目和校级项目各1项,参与国家级项目2项。
引用本文:    
方文玉, 张鹏程, 赵军. 羟基修饰单层砷烯及锑烯的电子结构与光学性质[J]. 材料导报, 2021, 35(10): 10017-10022.
FANG Wenyu, ZHANG Pengcheng, ZHAO Jun. The Electronic Structure and Optical Properties of Hydroxylated Arsenene/Antimonene. Materials Reports, 2021, 35(10): 10017-10022.
链接本文:  
http://www.mater-rep.com/CN/10.11896/cldb.19080074  或          http://www.mater-rep.com/CN/Y2021/V35/I10/10017
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