应变和电场对Ga2SeTe/In2Se3异质结电子结构和光学性质的影响

孙婷钰; 吴量; 何贤娟; 姜楠; 周文哲; 欧阳方平

doi:10.7498/aps.72.20222250

摘要

异质结构的构筑与堆垛是新型二维材料物性调控及应用的有效策略. 基于密度泛函理论的第一性原理计算, 本文研究了4种不同堆叠构型的新型二维Janus Ga₂SeTe/In₂Se₃范德瓦耳斯异质结的电子结构和光学性质. 4种异质结构型均为II型能带结构的间接带隙半导体, 光致电子的供体和受体材料由二维In₂Se₃的极化方向决定. 光吸收度在可见光区域高达25%, 有利于太阳可见光的有效利用. 双轴应变可诱导直接-间接带隙转变, 外加电场能有效调控异质结构带隙, 使AA2叠加构型的带隙从0.195 eV单调增大到0.714 eV, AB2叠加构型的带隙从0.859 eV单调减小到0.058 eV, 两种调控作用下异质结的能带始终保持II型结构. 压缩应变作用下的异质结在波长较短的可见光区域表现出更优异的光吸收能力. 这些研究结果揭示了Janus Ga₂SeTe/In₂Se₃范德瓦耳斯异质结电子结构的调控机理, 为新型光电器件的设计提供理论指导.

关键词:

Abstract

Stacking two-dimensional materials into heterogeneous structures is an effective strategy to regulate their physical properties and enrich their applications in modern nanoelectronics. The electronic structure and optical properties of a new two-dimensional Janus Ga₂SeTe/In₂Se₃ heterojunction with four stacked configurations are investigated by first principles calculations. The heterojunction of the four configurations is an indirect band-gap semiconductor with a type-II band structure, and the photoelectron donor and acceptor materials are determined by the polarization direction of two-dimensional In₂Se₃. The light absorption rises to 25% in the visible region, which is conducive to the effective utilization of the solar visible light. The biaxial strain can induce direct-indirect bandgap transition, and the applied electric field can effectively regulate the bandgap of heterogeneous structure. The bandgap of AA2 configuration increases monotonically from 0.195 eV to 0.714 eV, but that of AB2 configuration decreases monotonically from 0.859 eV to 0.058 eV. The band of the heterojunction always maintains the type-II structure under the two kinds of configurations. The heterojunctions under compressive strain show better light absorption capability in the visible region with shorter wavelength. These results reveal the regulatory mechanism of the Janus Ga₂SeTe/In₂Se₃ van der Waals heterojunction electronic structure and provide theoretical guidance in designing novel optoelectronic devices.

Keywords:

作者及机构信息

1.
中南大学物理与电子学院, 超微结构与超快过程湖南省重点实验室, 纳米光子学与器件湖南省重点实验室, 长沙　410083

2.
新疆大学物理与技术学院, 碳基能源化学与利用国家重点实验室, 乌鲁木齐　830046

3.
中南大学粉末冶金研究院, 粉末冶金国家重点实验室, 长沙　410083

通信作者: 周文哲, csuzwz22@csu.edu.cn ; 欧阳方平, oyfp@csu.edu.cn

基金项目: 国家自然科学基金(批准号: 52073308, 12164046)、湖南省杰出青年学者基金(批准号: 2015JJ1020)和新疆维吾尔族自治区天池特聘教授基金资助的课题.

Authors and contacts

1.
School of Physics and Electronics, Hunan Key Laboratory for Super-Microstructure and Ultrafast Process, Hunan Key Laboratory of Nanophotonics and Devices, Central South University, Changsha 410083, China

2.
School of Physics and Technology, State Key Laboratory Of Chemistry And Utilization Of Carbon Based Energy Resources, Xinjiang University, Urumqi 830046, China

3.
State Key Laboratory of Powder Metallurgy, and Powder Metallurgy Research Institute, Central South University, Changsha 410083, China

Corresponding author: Zhou Wen-Zhe, csuzwz22@csu.edu.cn ; Ouyang Fang-Ping, oyfp@csu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 52073308, 12164046), the Distinguished Young Scholar Foundation of Hunan Province, China(Grant No. 2015JJ1020), and the Tianchi Distinguished Professor Fund of Xinjiang Uygur Autonomous Region.

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 　(a) 二维Janus Ga₂SeTe的俯视图(上)和侧视图(下); (b) 二维In₂Se₃的俯视图(上)和侧视图(下); (c) 二维Janus Ga₂SeTe的能带结构图; (d) 二维In₂Se₃的能带结构图

Fig. 1. (a) Top view (upper) and side view (lower) of 2 D Janus Ga₂SeTe; (b) top view (upper) and side view (lower) of 2 D In₂Se₃; (c) the energy band structure diagram of two-dimensional Janus Ga₂SeTe; (d) energy band structure diagram of two-dimensional In₂Se₃.

下载: 全尺寸图片幻灯片

图 2 4种堆叠构型　(a) AA1, (b) AA2, (c) AB1, (d) AB2结构侧视图(上)及能带结构(下), 其中绿色为Ga₂SeTe的贡献, 红色为In₂Se₃的贡献; (e) 相应的布里渊区和高对称点; (f)Janus Ga₂SeTe/In₂Se₃异质结俯视图

Fig. 2. The structure side view (top) and band structure (bottom) of four stack configurations (a )AA1, (b) AA2, (c) AB1 and (d) AB2, Green is the contribution of Ga₂SeTe and red is In₂Se₃. (e) Corresponding Brillouin zones and points of high symmetry; (f) top view of Janus Ga₂SeTe/In₂Se₃ heterojunction.

下载: 全尺寸图片幻灯片

图 3 单层Ga₂SeTe、单层In₂Se₃、 Janus Ga₂SeTe/In₂Se₃异质结　(a) AA1; (b) AA2; (c) AB1; (d) AB2堆叠构型的能带对齐图

Fig. 3. Band alignment of single-layer Ga₂SeTe, single-layer In₂Se_3, Janus Ga₂SeTe/In₂Se₃ heterojunction (a) AA1; (b) AA2; (c) AB1; (d) AB2 stack configurations.

下载: 全尺寸图片幻灯片

图 4 (a) Janus Ga₂SeTe/In₂Se₃异质结AA1, AA2, AB1, AB2堆叠构型、单层Ga₂SeTe、单层In₂Se₃的光吸收度; (b) 局部放大图

Fig. 4. (a) The light absorption of Janus Ga₂SeTe/In₂Se₃ heterojunction AA1, AA2, AB1, AB2 stacking configuration, monolayer Ga₂SeTe, monolayer In₂Se₃; (b) partial magnification.

下载: 全尺寸图片幻灯片

图 5 Janus Ga₂SeTe/In₂Se₃异质结　(a) AA2, (b) AB2堆叠构型CBM、VBM和带隙与双轴应变的函数关系图; 双轴应变下(c) AA2, (d) AB2堆叠构型的能带结构

Fig. 5. Function of Janus Ga₂SeTe/In₂Se₃ heterojunction (a) AA2, (b) AB2 stacked configuration CBM, VBM and Band gap with biaxial strain; band structure of (c) AA2, (d) AB2 stacked configuration under biaxial strain.

下载: 全尺寸图片幻灯片

图 6 Janus Ga₂SeTe/In₂Se₃异质结　(a) AA2, (b) AB2堆叠构型CBM, VBM和带隙与外加电场的函数关系图, 外加电场下(c) AA2, (d) AB2堆叠构型的能带结构

Fig. 6. Function of Janus Ga₂SeTe/In₂Se₃ heterojunction (a) AA2, (b) AB2 stacked configuration CBM, VBM and band gap with external electric field, band structure of (c) AA2, (d) AB2 stacked configuration under external electric field.

下载: 全尺寸图片幻灯片

图 7 双轴应变为–4%, 0%, 4%下Janus Ga₂SeTe/In₂Se₃异质结　(a) AA2, (b) AB2堆叠构型的光吸收度; 外加电场为–0.4, 0, 0.4 V/Å下Ga₂SeTe/In₂Se₃异质结(c) AA2, (d) AB2堆叠构型的光吸收度

Fig. 7. The light absorption of Janus Ga₂SeTe/In₂Se₃ heterojunction (a) AA2, (b) AB2 stack configuration under biaxial strain of –4%, 0% and 4%. The optical absorption of Ga₂SeTe/In₂Se₃ heterojunction (c) AA2, (d) AB2 stack configuration under applied electric field of –0.4, 0, 0.4 V/Å.

下载: 全尺寸图片幻灯片

表 1 4种Janus Ga₂SeTe/In₂Se₃范德瓦耳斯异质结的E_b和带隙(E_g)

Table 1. E_b and band gap (E_g) of four Janus Ga₂SeTe/In₂Se₃ Van der Waals heterojunctions.

AA1 AA2 AB1 AB2

E_b/eV –2.404 –2.380 –2.392 –2.367
E_g/eV 0.184 0.414 0.611 0.472

下载: 导出CSV

[1]	Butler S Z, Hollen S M, Cap L, et al. 2013 ACS Nano 7 2898 Google Scholar
[2]	Das S, Robinson J A, Dubey M, et al. 2015 Annu. Rev. Mater. Res. 45 1 Google Scholar
[3]	Zhu B, Zhang X, Zeng B, et al. 2017 Org. Electron. 49 45 Google Scholar
[4]	OuYang F P, Xu H, Fan T 2007 J. Appl. Phys. 102 064501 Google Scholar
[5]	Chen J Y, Li X X, Zhou W Z, et al. 2020 Adv. Electron. Mater. 6 1900490 Google Scholar
[6]	Neto A H C, Guinea F, Peres N M R, et al. 2009 Rev. Mod. Phys. 81 109 Google Scholar
[7]	OuYang F P, Xu Hui, Wei Chen 2008 Acta Phys. Sin. Ch. Ed. 57 1073 Google Scholar
[8]	Feng B J, Ding Z J, Meng S, et al. 2012 Nano Lett. 12 3507 Google Scholar
[9]	Qiao J, Kong X, Hu Z X, et al. 2014 Nat. Commun. 5 4475 Google Scholar
[10]	Xiao J, Long M Q, Li X M, et al. 2014 J. Phys. Condens. Matter 26 405302 Google Scholar
[11]	Zhu P, Chen Y, Zhou Y, et al. 2018 Int. J. Hydrog. Energy 43 14087 Google Scholar
[12]	Wu D, Shi J, Zheng X, et al. 2019 Phys. Status Solidi Rapid Res. Lett. 13 1900063 Google Scholar
[13]	Zhu J, Ha E, Zhao G L, et al. 2017 Coord. Chem. Rev. 352 306 Google Scholar
[14]	Ouyang F P, Ni X, Yang Z X, et al. 2013 J. Appl. Phys. 114 213701 Google Scholar
[15]	Hu Y, Zhang S, Sun S, et al. 2015 Appl. Phys. Lett. 107 122107 Google Scholar
[16]	Guo G, Shi Y, Zhang Y, et al. 2020 Comput. Mater. Sci. 172 109348 Google Scholar
[17]	Chen L N, OuYang F P, Ma S S, et al. 2010 Phys. Lett. A 374 4343 Google Scholar
[18]	Xiao J, Yang Z X, Xie W T, et al. 2012 Chin. Phys. B 21 027102 Google Scholar
[19]	Zhou W Z, Yang Z X, Li A L, et al. 2020 Phys. Rev. B 101 045113 Google Scholar
[20]	Chen H, Li Y, Huang L, et al. 2015 J. Phys. Chem. C 119 29148 Google Scholar
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[39]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[40]	Kresse G, Furthmüller J, Hafner J 1994 Phys. Rev. B 50 13181 Google Scholar
[41]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[42]	Kerber T, Sierka M, Sauer J 2008 J. Comput. Chem. 29 2088 Google Scholar
[43]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[44]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
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[48]	Tao X, Gu Y 2013 Nano Lett. 13 3501 Google Scholar
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[50]	Li X, Zhai B, Song X, et al. 2020 Appl. Surf. Sci. 509 145317 Google Scholar

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[20]	陈琨, 范广涵, 章勇. Mn掺杂ZnO光学特性的第一性原理计算. 物理学报, 2008, 57(2): 1054-1060. doi: 10.7498/aps.57.1054

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