Second Harmonic Generation in Janus Transition Metal Chalcogenide Oxide Monolayers: A First-Principles Investigation

被引:3
|
作者
Su, Peng [1 ]
Ye, Han [1 ]
Sun, Naizhang [1 ]
Liu, Shining [1 ]
Zhang, Hu [1 ]
机构
[1] Beijing Univ Posts & Telecommun, State Key Lab Informat Photon & Opt Commun, Beijing 100876, Peoples R China
基金
中国国家自然科学基金;
关键词
transition metal chalcogenide oxide; Janus structure; optical response; second harmonic generation; OPTICAL-RESPONSE; BORON-NITRIDE; DICHALCOGENIDES; ABSORPTION; DYNAMICS; MOS2;
D O I
10.3390/nano13142150
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Due to the unique optical responses induced by vertical atomic asymmetry inside a monolayer, two-dimensional Janus structures have been conceived as promising building blocks for nanoscale optical devices. In this paper, second harmonic generation (SHG) in Janus transition metal chalcogenide oxide monolayers is systematically investigated by the first-principles calculations. Second-order nonlinear susceptibilities are theoretically determined for Janus MXO (M = Mo/W, X = S/Se/Te) monolayers. The calculated values are comparable in magnitude with Janus MoSSe monolayer. X-M-O symmetry breaking leads to non-zero components in vertical direction, compared with the non-Janus structure. Focusing on the SHG induced by incident light at 1064 nm, polarization-dependent responses of six Janus MXO monolayers are demonstrated. The symmetry of p-polarization changes from six-fold to three-fold with acute incidence angle. Moreover, the effects of biaxial strain on band structures and SHG are further investigated, taking MoSO as an exemplary case. We expect these results to bring in recipes for designing nonlinear optical devices based on Janus transition metal chalcogenide oxide monolayers.
引用
收藏
页数:12
相关论文
共 50 条
  • [21] Tribo-piezoelectricity in Janus transition metal dichalcogenide bilayers: A first-principles study
    Cai, Haifang
    Guo, Yufeng
    Gao, Huajian
    Guo, Wanlin
    NANO ENERGY, 2019, 56 : 33 - 39
  • [22] Tuning of Second-Harmonic Generation in Zn-Based Metal-Organic Frameworks by Controlling the Structural Interpenetrations: A First-Principles Investigation
    Ma, Honglin
    Jin, Hongwei
    Li, Yanli
    Ni, Bilian
    Li, Yi
    Huang, Shuping
    Lin, Wei
    Zhang, Yongfan
    JOURNAL OF PHYSICAL CHEMISTRY C, 2023, 127 (04): : 2058 - 2068
  • [23] First-principles calculations on magnetism of transition metal doped zinc oxide
    Yun, Sun Young
    Cha, Gi-Beom
    Kwon, Youngsoo
    Cho, Sunglae
    Hong, Soon C.
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2004, 272 : E1563 - E1564
  • [24] First-principles investigation on oxide trapping
    Goes, W.
    Grasser, T.
    SISPAD 2007: SIMULATION OF SEMICONDUCTOR PROCESSES AND DEVICES 2007, 2007, : 157 - 160
  • [25] Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation
    Sohail, Uroosa
    Ullah, Faizan
    Arfan, Nur Hazimah Binti Zainal
    Hamid, Malai Haniti Sheikh Abdul
    Mahmood, Tariq
    Sheikh, Nadeem S.
    Ayub, Khurshid
    MOLECULES, 2023, 28 (10):
  • [26] Magnetic structure and exchange interactions of transition metal dihalide monolayers: First-principles studies
    Bo, Xiangyan
    Fu, Lei
    Wan, Xiangang
    Li, Shasha
    Pu, Yong
    PHYSICAL REVIEW B, 2024, 109 (01)
  • [27] First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals
    Mairesse, Francois
    Maschio, Lorenzo
    Champagne, Benoit
    JOURNAL OF CHEMICAL PHYSICS, 2023, 158 (06):
  • [28] Adsorption of toxic gases by Janus MoSeTe monolayers doped with transition metals and surface defects: A first-principles study
    Xue, Chaowen
    Lin, Long
    Xie, Kun
    Zhang, Zhanying
    Wang, Pengtao
    COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2024, 694
  • [29] First-principles study of mechanical, electronic and optical properties of Janus structure in transition metal dichalcogenides
    Thanh, Vuong Van
    Van, Nguyen Duy
    Truong, Do Van
    Saito, Riichiro
    Hung, Nguyen Tuan
    APPLIED SURFACE SCIENCE, 2020, 526
  • [30] Investigation of the lattice thermal transport properties of Janus XClO (X = Cr, Ir) monolayers by first-principles calculations
    Gao, Peng
    Chen, Xihao
    Liu, Zonghang
    Li, Jiwen
    Wang, Ning
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 26 (13) : 10136 - 10143