| g-C3N4纳米带的电子结构及光学性质的第一性原理计算 | |
| First-Principles Calculations on Electronic Structures and Optical Properties of g-C3N4 Nanoribbons | |
| 摘要: 采用密度泛函理论的第一性原理方法研究了扶手椅型g-C3N4纳米带（AC-g-C3N4NRs）和锯齿型g-C3N4纳米带（ZZ-g-C3N4NRs）的电子结构和光学性质。结果表明：AC-g-C3N4NRs和ZZ-g-C3N4NRs的边缘H原子均能稳定存在。AC-g-C3N4NRs的价带顶主要由多数N原子贡献，而ZZ-g-C3N4NRs的价带顶主要由CH边缘附近的N原子贡献。AC-g-C3N4NRs的导带底主要属于纳米带一侧边缘或两侧边缘附近的C原子和N原子，而ZZ-g-C3N4NRs导带底主要属于ZZ-g-C3N4NRs的NH边缘附近的C原子和N原子。AC-g-C3N4NRs和ZZ-g-C3N4NRs的吸收系数和反射率都随纳米带宽度的增加而增加。随着AC-g-C3N4NR宽度的增加，吸收系数在低能区域产生明显的蓝移现象。 | |
| 关键词: g-C3N4纳米带 结合能 电子结构 光学性质 第一性原理 | |
| 基金项目: 国家自然科学基金（No.51871158，11705124，11704274）资助。 | |
| Abstract: The first-principles method based on density functional theory was performed to investigate the electronic structure and optical properties of the armchair nanoribbons (AC-g-C3N4NRs) and zigzag g-C3N4 nanoribbons (ZZ-g-C3N4Rs). The results show that the edge H atoms of AC-g-C3N4NRs and ZZ-g-C3N4NRs can exist stably. The valence band maximums (VBMs) of AC-g-C3N4NRs are mainly contributed by most of N atoms, whereas the VBMs of ZZ-g-C3N4NRs are contributed by the N atoms near the CH edge. The conduction band minimums (CBMs) of AC-g-C3N4Rs mainly belong to C and N atoms near the one edge or two edges of AC-g-C3N4NRs, while the CBMs of ZZ-g-C3N4Rs mainly belong to C and N atoms near the NH edge of ZZ-g-C3N4NRs. The absorption coefficient and the reflectivity of AC-g-C3N4NR or ZZ-g-C3N4NR increased with the increasing width of the corresponding nanoribbon. An obvious blueshift phenomenon of the absorption coefficient could be generated in the low-energy range as the width of AC-g-C3N4NR increased. | |
| Keywords: g-C3N4 nanoribbons binding energies electronic structure optical properties first-principles calculations | |
| 投稿时间：2021-01-07 修订日期：2021-06-17 | |
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| 杜秀娟,马柯榕,张政委,杨雯,张瑞,张清梅.g-C3N4纳米带的电子结构及光学性质的第一性原理计算[J].无机化学学报,2021,37(9):1674-1682. | |
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