Abstract
We utilize the 2D modal solution of rigorous coupled wave analysis with adaptive spatial resolution to enhance the reliability of standard RCWA for multilayer gratings with metal-dielectric structures. The conversion relation in modal solutions between the Cartesian system and the transformed system is for the first time established. Based on the proposed conversion relation, the modal solution of the metal-dielectric structure obtained in the transformed system can match the boundary conditions with modal solutions of other different grating layers in the Cartesian system. Numerical results show that even for metal patches in microwave band, the above method can still achieve good convergence and is perfectly suitable for multi-layer structure calculation.
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1. Introduction
The optical properties of two-dimensional periodic structures, such as photonic crystals and metamaterials, have attracted extensive attention in recent years [1,2]. Several numerical techniques, such as finite difference time domain (FDTD), finite element method (FEM), and Rigorous coupled wave analysis (RCWA), have been established to calculate the optical properties of these structures. Among these techniques, RCWA has significant advantages because the periodic structure of interest can be calculated without spatial or temporal discretization.
The research on the convergence of RCWA mainly focuses on the following two aspects: First, numerical stability in matching boundary conditions of neighboring layers was successfully resolved by S-matrix (S) [3] and the enhanced transmittance matrix (ETM) [4]. Second, the product of discontinuous function in truncated Fourier space was solved by correct factorization rules [5] and normal vectors (NV) field [6]. However, the Gibbs phenomenon of discontinuous functions still exists, which hinders fast convergence, especially for metal-dielectric structures. This problem was addressed by applying the adaptive spatial resolution (ASR) technique, which introduces a new coordinate transformation to increase the spatial resolution around the discontinuities in the permittivity distribution [7]. This mathematical procedure can substantially speed up the convergence and has already proved useful in analyzing gratings at optical frequencies [8,9], metallic lamellar gratings at microwave frequencies [10] and plasmonic resonances [11].
Unfortunately, the ASR method requires solving eigenvalue problem for all layers including homogeneous regions under the exact same ASR transformation function, which enables matching the boundary conditions in the common transformed system. However, the structure shape in different grating layers may vary independently and similar ASR transformation in each layer is not feasible. Therefore, based on the approach which enable the analysis of 1D multilayer structures with ASR [8], we propose a new method for the analysis of 2D multilayer structures with ASR.
In this work, we briefly review the RCWA modal solution by using the ASR and correct Fourier factorization rules in the transformed system. Next, we deduce the conversion relation in modal solutions between the Cartesian system and the transformed system, and propose a modified ETM and S-matrix method to match boundary conditions in the Cartesian system for multilayer periodic structures. Various numerical examples are provided to attest the applicability and efficiency of the proposed method.
2. RCWA in the transformed system
The system depicted in Fig. 1 consists of trilayer 2D lamellar gratings. Each layer is homogeneous in the z-direction, and is defined with a thickness ${h}_{i}$ and the same spatial periods $\Lambda _{x}$ and $\Lambda _{y}$ in the x- and y-directions respectively with different filling fractions f${}_{i}$ (see Fig. 1). The electromagnetic field is defined by the propagation vector k${}_{inc}$ and the amplitudes in the s and p directions (i.e., perpendicular and parallel to the plane of incidence, respectively).
2.1 Coordinate transformation
Although the correct application of factorization rules such as NV field tremendously improves the convergence of the RCWA in the Cartesian system, the Gibbs phenomenon still hampers convergence, especially for metal-dielectric structures. This problem can however be solved by introducing the concept of adaptive spatial resolution (ASR). In this technique, a new orthogonal coordinate system (u, v, z) is transformed from the Cartesian system (x, y, z), which increases the spatial resolution around discontinuities in the permittivity function. In this work, the transformation equation is chosen in accordance with that is proposed by Vallius [8]:
The similar relationship between y and v is defined by substituting y and v for x and u respectively.
After the above coordinate transformation in x and y, the distribution diagram of the dielectric constant is shown in Fig. 3. The Fourier transform of the dielectric constant in the uv space is equal to taking points uniformly in the uv space, which is equivalent to increasing spatial resolution around discontinuities in the xy space, so the influence of Gibbs phenomenon can be ignored, which we will discuss in detail later.
2.2 Maxwell’s equations in the transformed system
The general form of Maxwell’s equations in the Cartesian system is
By normalizing $\mathbf {H}=j\sqrt {\frac {\varepsilon _{0} }{\mu _{0} } } \mathbf {H}'$, Eq. (3) can be simplified to the following:
The same vector function expressed in two different coordinate systems is related through the Jacobian matrix as follows:
Thus, we get:
In same way, we get:
Substituting Eqs. (7) and (8) into Maxwell’s Eq. (5), we obtain:
We can derive $E_{z}$ and $H'_{z}$ from Eq. (9) and plug them into the remaining Eq. (9), obtaining the system for the tangential components of the fields. Next, we normalize the z coordinate $\tilde {z}=k_{0} z$ and then employ Fourier transforms for the electromagnetic fields ($\mathbf {E}$ and $\mathbf {H}'$) and material parameters ($\varepsilon _{uv}$ and $\mu _{uv}$). Correspondingly, the operator $\frac {\partial }{\partial u}$ and $\frac {\partial }{\partial v}$ are replaced by $j\mathbf {K}_{u}$ and $j\mathbf {K}_{v}$, where ${\mathbf {K}} _{u} {\rm =diag(}k_{u,p} {\rm )}$, $k_{u,p} =k_{0} \sqrt {\varepsilon _{r,} {}_{ref} } \sin \theta \cos \varphi -p\frac {2\pi }{\Lambda _{u} }$; ${\mathbf {K}} _{v} {\rm =diag(}k_{v,q} {\rm )}$, $k_{v,q} =k_{0} \sqrt {\varepsilon _{r,} {}_{ref} } \sin \theta \sin \varphi -q\frac {2\pi }{\Lambda _{v} }$; $\varepsilon ^{11}$, $\varepsilon ^{22}$ , $\varepsilon ^{33}$, $\mu ^{11}$, $\mu ^{22}$ and $\mu ^{33}$ are replaced by corresponding convolution matrices. These replacements allow us to rewrite Maxwell’s equations in Fourier space of this system in the block matrix format:
2.3 2D RCWA with factorization rule in the transformed system
The key to improving the convergence of RCWA in the transformed system is the correct use of Fourier factorization rules in truncated Fourier space. Initially, since $E_{z}$ is continuous in both u and v direction, the displacement ${D}_{z}$ should be factorized by the direct rule in both u and v direction:
From the analysis in Ref. [13], $D_{u} =\varepsilon ^{11} E_{u}$ should be factorized by the inverse rule in the u direction and the direct rule in the v direction, thus:
Next, $D_{v} =\varepsilon ^{22} E_{v}$ must be factorized by the direct rule in the u direction and the inverse rule in the v direction, thus:
A similar relation can be obtained for the magnetic induction B, the permittivity $\mu$, and the magnetic field H. Then the Eq. (11) with factorization rule changes to:
2.4 Modal solution in the transformed system
By combining the $\mathbf {P}_{uv}$ and $\mathbf {Q}_{uv}$ matrices, the wave equation is written in terms of S components:
3. Conversion relation in modal solution between the Cartesian system and the transformed system
In the previous chapters, we have obtained the modal solution Eq. (18) and (S10) in the transformed system and the Cartesian system, respectively. In this chapter, we will derive the conversion relation between these solutions.
In the analysis 2.2, we obtained the conversion relation of the electric field between the Cartesian system and the transformed system in Eq. (7). This means that their Fourier transform coefficients will take the form and the conversion T matrix will be block-diagonal:
Starting from the Fourier decompositions:
Substituting Eq. (20) into Eq. (7), we easily get:
In an analogous way, we get:
Substituting the above formula into the modal solution Eq. (17) and (S9), we obtain the conversion relation between E:
In the same way, we obtain the conversion relation between $\mathbf {H}'$:
Combining Eqs. (23) and (24) as shown below:
The above formula allows us to convert the right-side modal solution obtained in transformed system back to the left-side modal solution in Cartesian system.
4. Application in boundary condition
In order to easily match the boundary conditions, the traditional way is to solve all regions including homogeneous regions and combines boundary conditions in the commmon transformed system, which will lead to a great increase in the amount of calculation and limits the combination of multiple non-uniform layers of different shapes. The study of the above conversion matrix T proposes a simple strategy for combining boundary conditions. This new strategy includes several items: First, the coordinate transformation is only operated for specific layers with huge dielectric constant contrast, such as metamaterial layer for microwave response; and then the modal solution obtained in the transformed system can be transformed back to the original Cartesian system; finally, the solution gets matched to the other layer solution in the Cartesian system. The specific formulas of the commonly used ETM and S algorithms for the above new strategy are given below:
4.1 Standard T matrix and ETM
Assuming that the i-th layer is a metamaterial layer, the modal solution $\mathbf {F}_{uv,i}$ and $\boldsymbol {\beta } _{uv}$ are solved in transformed system. The boundary conditions on the upper and lower sides of the i-th layer are:
4.2 S matrix
Assume that the i-th layer is a metamaterial layer sandwiched between two free-space regions of zero thickness, the Eq. (26) changes to:
After some algebra, the following expressions can be derived for the S-matrices [15]:
5. Numerical validation and application
Since both ETM and S matrix algorithms are correct algorithms to remove the influence of inversion of the ill-conditioned matrix X${}_{i}$, the difference between these results is even lower than 3*10${}^{-15}$ according to our numerical results. Therefore, the following numerical results are calculated based on the ETM algorithm.
As the first numerical example to demonstrate the efficiency and stability of the proposed method, the 7-layer dielectric binary grating in Fig. 4(a) [16] is chosen to compare the computational results of ASR, adaptive spatial resolution with factorization rules (ASR-FR) and High Frequency Structure Simulator (HFSS) simulations. For this dielectric grating, the ASR is only solved within the inhomogeneous layer, and then the boundary condition is matched with the homogeneous layer in the Cartesian system according to the proposed method. Figure 4(b) shows the transmission and reflection of this structure for normal incident, which are calculated by using ASR and ASR-FR with truncation order N=8 and HFSS. The comparison shows good agreement among the three techniques.
The reflection and transmission of this structure at 9 GHz is plotted versus the truncation order in Fig. 5(a) to highlight the features of the ASR technique. First, ASR-FR and enhanced transmittance matrix with normal vectors [6] (ETM-NV) with the correct Fourier factorization rule have a considerably faster convergence than ASR and ETM. The curves corresponding to ASR-FR and ETM-NV very quickly converge to stable results, and the points corresponding to N = 3, 4, 5 are basically indistinguishable. Conversely, the results of ASR and ETM converge until N exceeds 8. Next, compared with stable ETM and ETM-NV results obtained in the Cartesian system, the ASR and ASR-FR results show unstable oscillation for truncation order N$\mathrm {>}$22. The incurred instability is further examined in Fig. 5(b), where the condition number of the conversion matrix T increases exponentially with the truncation order N. For both the S algorithm and the ETM algorithm, the inversion of the conversion matrix T is inevitably used in the process of matching the boundary condition. When the truncation order N$\mathrm {>}$22, due to the limited computational precision, the inversion operation of T will bring a certain error, resulting in oscillation. Fortunately, before the conversion matrix reaches instability, the results have already converged, and in practical applications, it takes a long time to compute structures with the truncation order over 22, and the greatest computational advantage of RCWA disappears, so the influence of the inversion of the possibly ill-conditioned T matrix does not need to be considered.
Under the application of ETM or S-matrix and correct factorization rule, the accuracy of results in RCWA method only depends on whether the BTTB matrixes formed by the Fourier transform of the permittivity and permeability can correctly represent the actual distribution of permittivity and permeability in real space. For standard RCWA in the Cartesian system, those BTTB matrixes are formed by direct Fourier transform of $\varepsilon _{xy}$ and $\mu _{xy}$ in Eq. (S5) and (S7). For RCWA in the transformed system, those BTTB matrixes are formed by direct Fourier transform of $\varepsilon ^{11}$, $\varepsilon ^{22}$, $\varepsilon ^{33}$, $\mu ^{11}$, $\mu ^{22}$ and $\mu ^{33}$ in Eqs. (11) and (15). It is only necessary to compare the difference between the reconstructed function of the Fourier transform and the actual function in real space to directly demonstrate the accuracy of the BTTB matrix consisting of the Fourier transform coefficient.
As another example, a simple metal square patch in microwave is considered to illustrate the difference of $\varepsilon _{xy}$ in the Cartesian system and $\varepsilon ^{33}$ in the transformed system. The grating parameters are as follows: $\Lambda _{x} =\Lambda _{y} =30\, \rm {mm}$, $f=0.5$, $h=0.01\, \rm {mm}$. The relative complex permittivity of the metal in microwave frequency can be written in terms of the metal conductivity $\sigma$, and the free space wavelength $\lambda$ in the SI system [10]: $\varepsilon _{metal} =1-ja\sigma \lambda$, where $a=60\,\rm {S^{-1}}$, there is chosen to be $\varepsilon _{metal} =1-j*10^{6}$. The real parts of permittivity in metal and air are both 1, and the imaginary parts of permittivity in metal and air are 10${}^{6}$ and 0, respectively. So only the reconstruction of the imaginary part needs to be compared with the actual value in real space. Figure 6 shows the imaginary part of the actual $\varepsilon _{xy}$ function and the reconstructed $\varepsilon _{xy}$ function in the Cartesian system. $\varepsilon _{xy}$ is discontinuous in both $x$ and $y$ directions in Fig. 6(a). Significant overshoot around the discontinuity is found in the reconstructed $\varepsilon _{xy}$ function in Fig. 6(b). This overshoot is the Gibbs phenomenon and the increasion of truncation order N does nothing to remove this overshoot but merely moves it closer to the point of discontinuity. The value of overshoot has a fixed value with the jump value between discontinuity, For 1D, this value is about 0.18. For gratings with small dielectric constant contrast, such as first example (1:12), this error is also small, so ETM-NV in the Cartesian system can converge, even in the presence of Gibbs phenomenon. But for the microwave metal square patch with huge dielectric constant contrast ($10^6:0$), the error caused by the Gibbs phenomenon in Fig. 6(c) cannot be ignored, so the ETM-NV method in the Cartesian system cannot converge correctly regardless of the truncation order.
Figure 7 shows the imaginary part of the actual $\varepsilon _{uv}$ function, actual $\varepsilon ^{33}$ function and the reconstructed $\varepsilon ^{33}$ function in the transformed system. $\varepsilon _{uv}$ is discontinuous in both $u$ and $v$ directions in Fig. 7(a), Note, $\varepsilon _{uv}$ is different with $\varepsilon _{xy}$, which is discussed in Fig. 3. From the inset of Fig. 7(b), $\varepsilon ^{33}$ is still a discontinuous function at the discontinuity point, while from the overall view of Fig. 7(b), $\varepsilon ^{33}$ is more like a continuous function. Significant overshoot around the discontinuity is not found in the reconstructed $\varepsilon ^{33}$ function in Fig. 7(c), because Gibbs phenomenon only occurs in discontinuous function and Gibbs phenomenon is greatly suppressed in pseudo-continuous $\varepsilon ^{33}$ function. This is the reason for keeping the second derivative of $f(u)$ continuous in Eq. (2). The error between actual value and reconstruction of $\varepsilon ^{33}$ shown in Fig. 7(d) can be ignored compared with the actual value. This is the essential reason why the ASR method can converge correctly for structures with huge dielectric constant contrast such as metal and air, so other coordinate transformation functions can also be used, as long as the continuity of $\varepsilon ^{33}$ in the transformed system is guaranteed. The same conclusions can be drawn for the analysis of $\varepsilon ^{11}$, $\varepsilon ^{22}$, $\mu ^{11}$, $\mu ^{22}$ and $\mu ^{33}$ in the transformed system.
The zeroth-order and total reflection and transmission of the metal square patch for normal incidence are displayed in Fig. 8(a). Clearly, the zeroth-order reflection and transmission of ASR-FR and HFSS show consistency, and total reflection and transmission of ASR-FR and ASR also show consistency. The zeroth-order and total reflection and transmission coincide only at frequencies below 10 GHz and differ greatly at frequencies above 10 GHz. We calculate the difference between zeroth-order and total transmission, reflection in Fig. 8(b). Periodically structured gratings can be essentially regarded as frequency selective surfaces (FSS). FSS will diffract an applied wave into discrete directions (or called gratings lobes) if the frequency is higher than $f_{c}$. Assuming the FSS is operated in air for normal incidence, this cutoff condition is $f_{c} =\frac {c}{\Lambda }$, for this example, $f_{c} =10 \, {\rm GHz}$. Therefore, the difference between the zeroth-order and total reflection and transmission is caused by gratings lobes, the zeroth-order reflection and transmission can be considered as total reflection and transmission only at frequencies below $f_{c}$.
We chose the reflection and transmission of this structure at 6 GHz for comparison in Fig. 9 to illustrate the importance of the Fourier factorization rule for convergence. For metamaterials with huge dielectric constant contrast, the application of the Fourier factorization rule has a more prominent effect on the convergence. ASR-FR result shows convergence when N=5, while ASR result slowly converges when N$\mathrm {>}$20.
The above computational method for metamaterials are easily integrated into the previously published Global ETM-NV algorithm [17] to optimize broadband absorbing structures. A 3-layer periodic stepped structures with FSS is designed based on a reduced graphene (rGO) and thermoplastic polyurethane (TPU) composite material prepared in our group. The relative permittivity of the rGO/TPU composite material is shown in Fig. 10.
Figure 11(b) shows that the ASR-FR result is in good consistence with the HFSS result, so crossed metamaterials can be calculated correctly using RCWA in microwaves and provides guidance for designing absorbing structures.
6. Conclusion
We have utilized the 2D ASR modal solution in the transformed system to enhance the reliability of RCWA for multilayer gratings. The conversion relation in modal solution between the Cartesian system and the transformed system is proposed to match boundary conditions among different grating layers in the Cartesian system. Great convergence rates were achieved and the method proved reliable also for the structures with grating lobes. It must be pointed out that since only ASR coordinate transformation is used, the above conversion relation is only for crossed surface-relief gratings. For gratings of arbitrary shape, additional coordinate transformation such as matched coordinates in Ref. [9] is required.
Funding
National Natural Science Foundation of China (51772029, 51972029).
Acknowledgments
This work was supported by the National Natural Science Foundation of China.
Disclosures
The authors declare no conflicts of interest.
Data availability
Data underlying the results presented in this paper are not publicly available at this time but may be obtained from the authors upon reasonable request.
Supplemental document
See Supplement 1 for supporting content.
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