1140 62 16000 2 52914 document 16000 Simulations_Data_D75nm_125nmSep.zip application/zip 1c1d5e21756c88ccedcbc4830caf9bf3 MD5 31498433 2022-04-25 10:41:39 https://researchdata.bath.ac.uk/1140/1/Simulations_Data_D75nm_125nmSep.zip 1140 1 1 application/zip other Electric field data from the top surface of the metalic layered anodised aluminium oxide substrate as simulated in Lumerical. en public cc_by

Simulations_Data_D75nm_125nmSep.zip

data archive 14081 disk0/00/00/11/40 2024-05-29 14:28:03 2024-07-15 10:59:58 2024-05-29 14:28:03 data_collection show Ruan Xuejun ~ruan.xuejun@fudan.edu.cn Fudan University FALSE Ao Jianpeng ~ao.jianpeng@fudan.edu.cn Fudan University FALSE Jones Robin rrj21@bath.ac.uk 0000-0003-0438-3443 University of Bath TRUE Liu Juan ~liu.juan@fudan.edu.cn Fudan University FALSE Xu Guanjun ~xu.guanjun@fudan.edu.cn Fudan University FALSE Xie Lifang ~xie.lifang@fudan.edu.cn Fudan University FALSE Li Kejian ~li.kejian@fudan.edu.cn Fudan University FALSE Gong Kedong ~gong.kedong@fudan.edu.cn Fudan University FALSE Wang Wei ~wang.wei@fudan.edu.cn Fudan University FALSE Valev Ventsislav V.K.Valev@bath.ac.uk 0000-0001-9951-1836 University of Bath FALSE Ji Minbiao ~ji.minbiao@fudan.edu.cn Fudan University FALSE Zhang Liwu zhanglw@fudan.edu.cn 0000-0002-0765-8660 Fudan University FALSE BA0040 CG0010 CW0010 EP0010 GE0030 JH0040 JH0050 dept_physics Lumerical simulations of SERS substrates The electric field distributions of the Au-AAO-50 membrane was simulated in Lumerical according to the geometrical measurements obtained from SEM and AFM, (Fig. 1d and Fig. 1e of the manuscript). Electric field distribution data from 1 nm above (z=534nmPlane_E-Field folder) and at the midsection of the conical tapered holes (z=551nmPlane_E-Field folder) of the SERS substrate are included in the zip folder. Also included are the setup parameters and metadata in a text file which describes the material properties fitting (as shown in the .png files) and .stl files which can be opened in any CAD software to view the simulated geometry. 2024-05-29 University of Bath public RightsHolder University of Bath Royal Society https://doi.org/10.13039/501100000288 PEF1\170015 I could be a scientist Royal Society https://doi.org/10.13039/501100000288 RGF\EA\180228 Fellowship - Chirality in the 21st century: enantiomorphing chiral plasmonic meta/nano-materials Royal Society https://doi.org/10.13039/501100000288 ICA\R1\201088 International Collaboration Awards of the RS - Clean Air Natural Science Foundation of Shanghai https://doi.org/10.13039/100007219 19ZR1471200 Ministry of Science and Technology of the People's Republic of China https://doi.org/10.13039/501100002855 National Natural Science Foundation of China https://doi.org/10.13039/501100001809 22176036 National Natural Science Foundation of China https://doi.org/10.13039/501100001809 21976030 National Natural Science Foundation of China https://doi.org/10.13039/501100001809 22006020 Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/T001046/1 UK National Quantum Technology Hub in Sensing and Timing cent_nan cent_photon Finite-Difference Time-Domain (FDTD) simulations were performed in Lumerical revealing the electric field distribution on the surface of the Au-AAO-50 SERS substrate. The model SERS substrate was created in Autodesk Inventor based on SEM and AFM of the surface and mapped to Lumerical for simulation. A bicentric hexagonal pattern of holes was generated with side length 500 nm and hole diameter 250 nm. The edges of the orifices were sloped forming a conical cut out based on the AFM. The result of this resembled that of an array of countersunk holes with a chamfer angle of 84° and a diameter of 345 nm at the surface. The AAO was modeled using the built in wavelength dependent material model in the Lumerical database as in refs 41, 42. A 50 nm layer of Au was superimposed onto the surface of the AAO substrate and modelled using a Johnson and Christy material model (based on ref.43) to simulate the substrates used in experiments reported here. Three other metallic layers were modelled for comparison, Ag (Palik 0 - 2 µm material model; ref. 44), Al, and Cu (both CRC material models; ref. 45). The three-dimensional domain space encompassed 2 µm × 1.732 µm of the surface (x and y directions) of the substrate and a depth of 2 µm (z direction). 3 µm of void space was placed above the substrate surface. The boundaries of the domain were periodic in the x and y direction and perfectly matched layers in the z direction which enabled the reduction of the simulation domain without compromising the validity of the simulation. The mesh resolution was approximately 2% of the hole diameter giving high fidelity results. A Bloch plane wave source with amplitude 1 V/m was introduced from 2 µm above the SERS substrate model leaving an additional (but crucial) 1 µm of space between the source and the upper boundary. The source was a Fourier transform limited pulse of light with approximately Gaussian spectral profile centered at 785 nm with a wavelength span of 300 nm. The duration of the pulse was approximately 4.2 fs. The plane wave was linearly polarised parallel to the x-axis of the FDTD domain. A frequency domain field and power monitor were placed in the x-y plane 1 nm above the surface of the SERS substrate to extract the electric field distribution on the surface of the sample. en 1 10.15125/BATH-01140 https://doi.org/10.1021/acs.est.3c11021 pub open Dataset