First principle study of electronic structures and optical absorption properties of O and S doped graphite phase carbon nitride (g-C3N4)(6) quantum dots
文献类型：期刊论文
| 作者 | Zhai Shun-Cheng1; Guo Ping1; Zheng Ji-Ming2; Zhao Pu-Ju1; Suo Bing-Bing3; Wan Yun1 |
| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2017-09-20 |
| 卷号 | 66页码:11 |
| ISSN号 | 1000-3290 |
| 关键词 | (g-C3N4)(6) quantum dots energy gap doped optical absorption |
| DOI | 10.7498/aps.66.187102 |
| 英文摘要 | Graphite phase carbon nitride (g-C3N4) quantum dots have received much attention due to its good stability, water solubility, biological compatibility, non-toxicity as well as strong fluorescence characteristics. In order to enhance the light absorption and improve photocatalytic activities of the g-C3N4 quantum dots, theoretical studies are carried out on the O and S atoms doped (g-C3N4)(6) quantum dots. First-principles calculations based on the density functional theory and time dependent density functional theory are performed to investigate the geometries, electronic structures and ultraviolet visible absorption spectra of O and S atoms doped (g-C3N4)(6) quantum dots. The results show that the highest electron occupied molecular orbital-the lowest electron unoccupied molecular orbital (HOMO-LUMO) energy gap of doped (g-C3N4)(6) quantum dots is significantly reduced though the C-N bond lengths closely related to the impurities only change slightly. The calculated formation energies indicate that the O-doped (g-C3N4)(6) quantum dots are more stable, and the O atom tends to substitute for N atom at the N3-site, while the S atoms prefer to substitute for N atom at the N8-site. The simulated spectra indicate that the doping of O and S in (g-C3N4)(6) could improve the light absorption. Not only the absorption peaks are extended from the UV to the infrared region (e.g. 200-1600 nm), but also the corresponding absorption intensities are enhanced significantly by doping the O or S atoms with the appropriate concentration. The increase of proper impurity concentration will lead to a pronounced red shift in light absorption. The effect of doping site on the optical absorption property of (g-C3N4)(6) quantum dots shows that the absorption intensity is mainly affected in the visible range, however, besides the influence on the absorption intensity, the light absorptions of some structures are also affected beyond 800 nm. Overall, the O atoms and S atoms have a substantially similar effect on the light absorption of the (g-C3N4)(6) quantum dots, while the effects of these impurity atoms are different in the long wavelength region. Oxygen doping is better than sulfur doping in the absorption of (g-C3N4)(6) quantum dots by comparing the doping of O and S. These first-principles studies give us a method to effectively improve the light absorption of g-C3N4 quantum dots, and could provide a theoretical reference for tuning its electronic optical properties and applications. |
| WOS关键词 | GENERALIZED GRADIENT APPROXIMATION ; VISIBLE-LIGHT ; HYDROGEN EVOLUTION ; WATER ; PHOTOCATALYSIS ; NANOPARTICLES ; CONVERSION ; REDUCTION ; G-C3N4 ; PHOTOREACTIVITY |
| 资助项目 | National Natural Science Foundation of China[21673174] ; Natural Science Foundation of Shanxi Province, China[2014JM2-1008] ; State Key Laboratory of Transient Optics and Photonic Technology Natural Open Fund, China[SKLST200915] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| 出版者 | CHINESE PHYSICAL SOC |
| WOS记录号 | WOS:000412844500023 |
| 资助机构 | National Natural Science Foundation of China ; Natural Science Foundation of Shanxi Province, China ; State Key Laboratory of Transient Optics and Photonic Technology Natural Open Fund, China |
| 源URL | [http://119.78.100.186/handle/113462/45846]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhai Shun-Cheng; Guo Ping |
| 作者单位 | 1.Northwest Univ, Sch Phys, Xian 710069, Peoples R China 2.Northwest Univ, Inst Photon & Photon Technol, Xian 710069, Peoples R China 3.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhai Shun-Cheng,Guo Ping,Zheng Ji-Ming,et al. First principle study of electronic structures and optical absorption properties of O and S doped graphite phase carbon nitride (g-C3N4)(6) quantum dots[J]. ACTA PHYSICA SINICA,2017,66:11. |
| APA | Zhai Shun-Cheng,Guo Ping,Zheng Ji-Ming,Zhao Pu-Ju,Suo Bing-Bing,&Wan Yun.(2017).First principle study of electronic structures and optical absorption properties of O and S doped graphite phase carbon nitride (g-C3N4)(6) quantum dots.ACTA PHYSICA SINICA,66,11. |
| MLA | Zhai Shun-Cheng,et al."First principle study of electronic structures and optical absorption properties of O and S doped graphite phase carbon nitride (g-C3N4)(6) quantum dots".ACTA PHYSICA SINICA 66(2017):11. |
入库方式： OAI收割
来源：近代物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。