硅醚/石墨醚异质结构光电性质的理论研究

张颖; 刘春生

doi:10.7498/aps.70.20202193

摘要

继石墨烯被发现合成之后, 二维石墨醚及硅醚材料被预测为新型半导体. 基于密度泛函理论的第一性原理计算, 对硅醚/石墨醚异质结构的电子和光学性质进行了系统的研究. 结果表明: 当层间距为2.21 Å时, 石墨醚的凹氧原子位于硅醚的凹氧原子之上的堆砌方式是最稳定的. 此外, 它的间接带隙为0.63 eV, 小于石墨醚和硅醚的带隙. 通过调节应变和电场强度, 可以调整硅醚/石墨醚异质结构的带隙. 特别是在压缩应变下, 异质结构存在间接带隙向直接带隙的转变. 硅醚/石墨醚异质结构的吸收系数在紫外光区出现强峰, 与单层石墨醚和硅醚相比, 异质结构的光吸收能力在80—170 nm范围内明显增强, 结果表明硅醚/石墨醚异质结构具有突出的紫外吸收能力. 本工作可为纳米器件提供一种具有潜在应用前景的新型材料.

关键词:

Abstract

Since the discovery and synthesis of graphene, two-dimensional graphether and silicether materials have been predicted as novel semiconductors. A novel two-dimensional silicether/graphether heterostructure is designed by combining silicether and graphether, which has unique optical and electronic properties due to the properties of a single material synthesized by heterostructures. The electronic and optical properties of silicether/graphether heterostructure are studied by the first-principles calculations based on density functional theory. The binding energy and layer spacing for each of all considered 16 stacking patterns of the heterostructures are calculated. The results show that different stacking patterns have a small effect on the binding energy of the heterostructure. When the layer spacing is 2.21 Å, the stacking pattern in which the concave oxygen atoms of graphether are on the top of the concave oxygen atoms of silicether is the most stable. In addition, it has an indirect band gap of 0.63 eV, which is smaller than that of the silicether and graphether, respectively. By changing the external electric field and the biaxial strain strength, the band gap of the silicether/graphether heterostructure shows tunability. The compressive strain can increase the band gap of silicether/graphether heterostructure, while the band gap decreases with the tensile strain increasing. Especially, when the compressive strain is greater than –6%, the heterostructure undergoes an indirect-to-direct band gap transition, which is beneficial to its applications in optical devices. When the external electric field is applied, the band gap of the heterostructure changes linearly with the strength of the electric field, and the indirect band gap characteristic is maintained. The absorption coefficient of silicether/graphether heterostructure shows a strong peak in the ultraviolet light region. The maximum absorption coefficient can reach up to 1.7 × 10⁵ cm^–1 around 110 nm. Compared with that of monolayer graphether and silicether, the optical absorption of the heterostructure is significantly enhanced within the range from more than 80 nm to less than 170 nm. The results show that silicether/graphether heterostructure has an outstanding optical absorption in the ultraviolet region. Moreover, the silicether/graphether heterostructure also shows considerable absorption coefficient (1 × 10⁴—4 × 10⁴ cm^–1) in the visible region, which makes it a potential material in photovoltaic applications. This work may provide a novel material with a promising prospect of potential applications in nanodevices.

Keywords:

作者及机构信息

张颖,
刘春生

南京邮电大学电子与光学工程学院, 南京　210023

通信作者: 刘春生, csliu@njupt.edu.cn

基金项目: 国家自然科学基金(批准号: 61974068, 11704198)资助的课题

Authors and contacts

College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China

Corresponding author: Liu Chun-Sheng, csliu@njupt.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61974068, 11704198)

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 16种堆砌方式在不同层间距下的结合能

Fig. 1. Binding energy of the sixteen stacking patterns under different interlayer distances.

下载: 全尺寸图片幻灯片

图 2 (a) 异质结构堆砌方式X的俯视图; (b) 堆砌方式X的侧视图; 红色、黄色和灰色的球分别代表氧原子、硅原子和碳原子

Fig. 2. (a) Top view of stacking pattern X; (b) side view of the pattern X. O, Si and C atoms are presented by red, yellow and grey balls, respectively.

下载: 全尺寸图片幻灯片

图 3 能带结构图　(a)石墨醚; (b)硅醚; (c)硅醚/石墨醚异质结构, 其中点A, B和C分别为态A, B和C在能带结构中的位置

Fig. 3. Band structure: (a) Graphether; (b) silicether; (c) silicether/graphether heterostrure. Points A, B and C in panel (c) are the positions of states A, B and C in the energy band structure respectively.

下载: 全尺寸图片幻灯片

图 4 硅醚/石墨醚异质结构的TDOS (a)和PDOS (b), (c)

Fig. 4. Total density (a) and partial density (b), (c) of the state of the graphether/silicether heterostructure.

下载: 全尺寸图片幻灯片

图 5 (a) 双轴应变下硅醚/石墨醚异质结构的带隙变化; (b) 双轴应变下态B和态C的能量; 应变为－6%时异质结构中(c)硅醚和(d)石墨醚的PDOS图; (e) 不同垂直电场强度下带隙变化

Fig. 5. (a) Band gap variation of graphether/silicether heterostructure under biaxial strain; (b) energy of states B and C under biaxial strain; the partial density of the state of (c) silicether and (d) graphether in the heterostructure at －6% strain; (e) the band gap variation of silicether/graphether heterostructure under perpendicular electric field.

下载: 全尺寸图片幻灯片

图 6 双轴应变下的能带结构图

Fig. 6. Band structure of silicether/graphether heterostructure under biaxial strain.

下载: 全尺寸图片幻灯片

图 7 不同垂直电场强度下的能带结构图

Fig. 7. Band structure of silicether/graphether heterostructure under perpendicular electric field.

下载: 全尺寸图片幻灯片

图 8 石墨醚、硅醚和硅醚/石墨醚异质结构的光吸收效率

Fig. 8. Optical absorption of silicether, graphether and silicether/graphether heterostructure.

下载: 全尺寸图片幻灯片

map

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[2]	Butler S Z, Hollen S M, Cao L 2013 ACS Nano 7 2898 Google Scholar
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[4]	Jiang J, Liang Q, Meng R, Yang Q, Tan C, Sun X, Chen X 2017 Nanoscale 9 2992 Google Scholar
[5]	Liu H, Neal A T, Zhu Z, Luo Z, Xu X, Tománek D, Ye P D 2014 ACS nano 8 4033 Google Scholar
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[49]	Zhu J, Schwingenschlőgl U 2014 ACS Appl. Mater. Interfaces 6 11675 Google Scholar
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[52]	Wang C, Xia Q, Nie Y, Rahman M, Guo G 2016 AIP Adv. 6 035204 Google Scholar
[53]	Li X H, Wang B J, Cai X L, Zhang L W, Wang G D, Ke S H 2017 RSC Adv. 7 28393 Google Scholar
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[58]	Houssa M, van den Broek B, Scalise E, Pourtois G, Afanas' Ev V, Stesmans A 2013 Phys. Chem. Chem. Phys. 15 3702 Google Scholar
[59]	Liu Q, Li L, Li Y, Gao Z, Chen Z, Lu J 2012 J. Phys. Chem. C 116 21556 Google Scholar
[60]	Li W, Wang T, Dai X, Ma Y, Tang Y 2017 J. Alloys Compd. 705 486 Google Scholar
[61]	Leroux M, Grandjean N, Laügt M, Massies J, Gil B, Lefebvre P, Bigenwald P 1998 Phys. Rev. B 58 13371 Google Scholar
[62]	Du A, Sanvito S, Li Z, Wang D, Jiao Y, Liao T, Sun Q, Yun H N, Zhu Z, Amal R 2012 J. Am. Chem. Soc. 134 4393 Google Scholar
[63]	Hu W, Li Z, Yang J 2013 J. Chem. Phys. 138 054701 Google Scholar
[64]	Chen X, Jiang J, Liang Q, Meng R, Tan C, Yang Q, Zhang S, Zeng H 2016 J. Mater. Chem. C 4 7406
[65]	Sun M, Chou J P, Gao J, Cheng Y, Hu A, Tang W, Zhang G 2018 ACS Omega 3 8514 Google Scholar

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硅醚/石墨醚异质结构光电性质的理论研究