Model meets measurement the challenges of optical spectrum simu lation facing real thin film deposition

W.Theiss
W.Theiss Hard- and Software, Aachen, Germany

software. To !e equipped for cases of comple' coatin equipment for multilayer systems the applied spectrum simulation pro ram should have the followin features& fle'i!le optical constant models several layer stac$s, partially connected simultaneous computation of several spectra .n the followin sections some details concernin these points are discussed. 2.1 Optical constant models Althou h a lot of effort is usually put into the deposition hardware to produce thin films with sta!le properties, the optical constants in the various layers of a coatin cannot !e considered to !e the same all the time. This e'cludes the use of fi'ed ta!les of literature data for optical constants. .nstead, one must employ fle'i!le models that can follow driftin material properties. The !est choice is to wor$ with physical models !ased on parameters which have a (more or less) intuitive meanin . /owerful optical constant models to !e applied in spectroscopic production control must !e availa!le from the 01 (wavelen th 2 ,33 nm) to the 4.5 (up to 67833 nm). This spectral ran e can !e covered !y fast array spectrometers. .n some cases - if 9T.5 (9ourier Transform .nfra-5ed) spectrometers are used - also the mid-infrared ( +333 nm : : +3333 nm) is of interest. Typical material e'citations are electronic inter!and transitions and the acceleration of free char e carriers in conductive materials. Ta!le 7 ives an overview on appropriate models for the various types of e'citations ; the optical constants of a iven material are then o!tained !y the superposition of several suscepti!ility terms.
<aterial e'citation Hi h ener y inter!and transitions (very far 01) Hi h ener y inter!and transitions (far 01) .nter!and transition (crystalline materials) .nter!and transition (amorphous materials) 1i!rational modes and their overtones in the 4.5 9ree char e carrier acceleration Suscepti!ility model =onstant Harmonic oscillator Tauc->orent# model ?7@ OA> model ?+@ %im oscillator ?,@ *rude model (classical ?-@ or e'tended ?B@)

Abstract Optical spectrum simulation is a powerful technique providin valua!le information for the control of thin film deposition devices. The required in redients of this method are descri!ed. Successful optical models have ad"usta!le parameters which reflect the possi!le variations of the deposition hardware. The values of these parameters can !e determined analy#in spectra recorded !y an appropriate networ$ of spectrometers. This way the current state of the coatin deposition is $nown and - if necessary - corrections leadin to ideal production conditions can !e made. %eywords& optical spectrum, simulation, thin film, production control

1. Introduction
Optical spectroscopy is a powerful method to characteri#e thin films. Applied durin or directly after the deposition, it supplies information a!out the thic$ness and the comple' refractive inde' of the deposited material. The refractive inde' (or more eneral& the optical constants) reflect, in an indirect way, the composition of the film. Hence quantities li$e electrical conductivity or o'y en content can !e deduced from a quic$, non-destructive optical inspection. The !est technique to analy#e optical thin film spectra is to ad"ust the parameters of a suita!le optical model in such a way that compara!le simulated and measured spectra match. This parameter fittin method provides the fle'i!ility required in cases of floatin production conditions (due to, for e'ample, tar et erosion in sputterin devices, as pressure variations, temperature drifts). *ependin on the wanted information, optical models can !e made very simple deliverin only a few $ey parameters li$e thic$nesses, or rather sophisticated, providin information a!out su!tle details of the produced coatin s. Section + summari#es required features of a spectrum simulation software to !e used with comple' deposition devices (li$e, for e'ample, production lines for architectural lass coatin s). Then, in the main section ,, the systematic development of optical models is discussed. The article closes with some remar$s in section - a!out the setup of an optical inspection networ$ providin the information required for deposition control.

Ta!le 7. .mportant material e'citations and su ested models. The suscepti!ility terms are added on the level of the dielectric function ; the final comple' refractive inde' n C i $ is then computed as the (comple') square root of the dielectric function. .n order to implement intermi'in of ad"acent layers into the optical model, effective medium theories should !e

2. Optical spectrum simulation

Optical inspection of thin film deposition requires the com!ination of spectroscopic hardware and data analysis

availa!le in the software. .n most cases it is sufficient to use the simple Dru eman mi'in formula ?E@. 2.2 Layer stacks Once the optical constant models are set for all relevant materials, one has to define the sequence of these materials in the coatin . .n order to ma$e use of measured spectra of incomplete coatin s, ta$en in !etween two deposition steps, the software should !e a!le to handle several layer stac$s within one optical model. .t must !e possi!le to connect layer thic$nesses of different stac$s in order to use information o!tained for one stac$ in another. >i ht propa ation in thin films must !e computed with coherent superposition of partially reflected and transmitted waves. 9or thic$ su!strates li$e lass panes incoherent superposition (no interference patterns visi!le in the spectrum) should !e selected. 2.3 Spectra 9or each spectrometer in the optical inspection networ$ there must !e its counterpart in the model, i.e. a simulated reflectance, transmittance or ellipsometry spectrum. *etails li$e an le of incidence and polari#ation of the incident radiation should match. This applies to the normali#ation as well& .f the hardware records relative spectra, the software must do that as well. 0sually there is a unique assi nment of layer stac$s and spectra& 9or each spectrum there is a correspondin layer stac$. However, in the case of products with a microstructure on a len th scale much smaller than the optical measurement spot, the spectrometers see a mi'ture of several layer stac$s. .n order to analy#e such spectra the simulation pro ram must !e a!le to avera e the spectra of several layer stac$s, ta$in into account their individual area fractions. 2.4 rediction o! coatin" per!ormance .t can !e advanta eous to !e a!le to compute technical data li$e color coordinates ?8@, emissivities ?F@, 0 ?F@and ?G@values for the currently produced coatin . This way a direct prediction of the final productHs performance is possi!le which simplifies decisions concernin the modification of deposition parameters.

3.1 Sin"le layers The !asis of any success are relia!le optical constants of the deposited materials. 9or dielectric materials (o'ides, nitrides) it is recommended to deposit thin and thic$ sin le layers on typical su!strates. The spectra of the thic$ layers should e'hi!it at least one interference ma'imum or minimum . This ensures a quite safe determination of the optical constants. =omparin measured spectra of the thin layer versions with simulated spectra o!tained from a simple thic$ness fit (Ifro#enH optical constant model) one can easily chec$ if the o!tained optical constants wor$ for !oth thin and thic$ layers. .f not, a systematic study of the variation of the optical constants with thic$ness mi ht !e useful. The test layers should !e produced with the final deposition equipment, even if it hurts to run an e'pensive production line for several sets of sin le layers. .nformation o!tained directly from the factory may turn out to !e very valua!le, in particular if you allow a feed!ac$ of the production model to the one used for coatin desi n. Whenever possi!le, one should use parameters which are reflectin the controls of the deposition equipment. .f, for e'ample, the reactive sputterin of an o'ide is re ulated !y the settin of a lam!da-pro!e and the value of the electrical power, there should !e two correspondin parameters in the model. .f the applied optical constant model requires more parameters, it is useful to investi ate how the model parameters depend on the machine settin s. 9i . 7 shows how the ap ener y of an OA> model ?+@ varies with the value of a deposition parameter. The quite simple relation can easily !e e'pressed !y polynomial interpolation. .f it is possi!le to e'press all optical model parameters as simple functions of the machine parameters, these relations can !e implemented in the optical model itself& The machine parameters are then used as Imaster parametersH in the model (here& lam!da-pro!e settin , electrical power), and the optical constants of the produced material are computed usin Islave parametersH li$e ap ener y or oscillator stren ths.
,.8 )ap ener"y &e'( ,.E ,.B ,.,., 3 7 + , B E %achine settin" &m'(

3 #e$elopin" optical models

Good optical models used for production control can save a lar e amount of money ; hence their development has to !e done as careful as possi!le. The most efficient way to wor$ is to use the same optical model for the desi n of new coatin s and their production control. This ensures that $nowled e a!out production pro!lems and phenomena (li$e mi'in of ad"acent layers) can !e ta$en into account in the desi n phase already. 4ew desi ns, on the other hand, can !e turned into methods for production control most easily.

9i . 7. J'ample for a simple relation !etween a deposition parameter (lam!da-pro!e settin ) and an optical parameter ( ap ener y of a reactively sputtered o'ide).

.n luc$y cases a sin le parameter li$e a lam!da-pro!e settin determines the optical constants of the material, and an independent second parameter li$e the electrical power is responsi!le for the achieved layer thic$ness. 9i . + shows an e'ample.

5efractive inde'

-.3 ,.B ,.3 +.B +.3 7.B 7.3 3.B 3.3 -33 B33 E33 833 F33 G33 Wavelen th ?nm@ 7333

.t is a ood idea to !e in with simple com!inations representin isolated functional parts of the final product. .f the measured spectra of such systems can !e reproduced !y simply pilin up the individual layers in the model with their $nown optical constants and e'pected thic$nesses there is no need for further wor$. .n most cases, however, there will !e a difference which means that there is an interaction !etween the layers in the real stac$ which is still missin in the model. 0sually a serious discussion !etween coatin producers and optical model developers is required in order to find out what $ind of interactions !etween the layers must !e ta$en into account in the model. A nice e'ample of layer interaction occurs in many lowemission or solar control coatin s ; the wanted hi h conductivity of the silver layer (the function of this layer is to produce a hi h .5 reflectivity !y its free electrons) depends to a lar e e'tent on the layers deposited underneath and a!ove. When a silver layer is sputtered onto a su!strate with some surface rou hness, a certain amount of silver is used to fill the Irou hness valleysH ; this material does not contri!ute to the homo eneous, conductive layer and is lost for the desired function. 9or this reason the su!strate should !e as smooth as possi!le. Once the silver layer has !een produced it tends to et dama ed !y the heavy Ar on !om!ardment when the ne't layer is sputtered. Althou h this effect is to !e avoided !y a protective, socalled I!loc$er layerH there will !e some rou hness on top of the silver layer as well.

9i . +. Optical constants of a reactively sputtered o'ide& The upper curves show the real part of the comple' refractive inde' n, the lower curves the ima inary part $. The solid lines ive the optical constants for E m1, the dashed ones for 3 m1. .n real systems the correlation of deposition and model parameters may not !e perfect. <ore or less hidden effects li$e tar et erosion, lea$a es or impurity contaminations cannot (and should not) !e implemented e'plicitly in the model, as lon as they are not reproduci!le. Dut even in these cases it is nevertheless useful to wor$ with model parameters as close as possi!le to the Ioperator $no!sH, in order to ive valua!le hints for maintainin the wanted coatin properties.

.n order to model the interaction of the silver layer and its nei h!ours in a coatin three modifications of the simple stac$ !ottom layer K silver K top layer are required. At !oth the !ottom and the top silver interface the possi!le mi'in The correspondence of model and deposition parameters of the ad"acent materials must !e implemented. This can should !e as close as possi!le. .f a thic$ Isin leH layer is !e done with thin effective medium layers, applyin e. . produced !y a sequence of sputterin devices , for e'ample, the Dru eman mi'in formula ?E@. *oin this one finds the layer should !e divided into as many su!layers as there that these layers may si nificantly a!sor! ; this is due to are cathodes ; unless it has !een verified in careful tests the e'traordinary optical properties of silver which turns that all the cathodes produce the same refractive inde' at from a shiny metal into a very colorful or even completely any time. !lac$ material when IcutH into small, nanometer-si#ed pieces. <aterials used in very thin films with thic$nesses !elow 73 nm cause pro!lems if they cannot !e produced in thic$ .ntroducin the effective medium layers is usually not layers with the same optical constants. Typical cases are enou h ; there is more interaction !etween the layers. The so-called !loc$er layers, i.e. very thin metallic films (7 to , free silver electrons permanently crash into the rou h nm thic$ness) which cannot !e produced in a Ithic$ !oundaries of the silver layer. They are reflected and versionH with the same properties. These materials can !e continue to move in the conductive volume. However, analy#ed within multilayer stac$s only, with the difficulties dependin on the interface quality, the reflection may !e of layer interactions discussed !elow. However, since it is partially diffuse. This effect acts li$e scatterin at very difficult to isolate the optical effects of these films, it impurities or defects. .f the electrons are descri!ed !y the is not e'tremely important to et everythin ri ht in all classical *rude model (which is an adequate approach for details concernin these parts of multilayer stac$s. silver) the dampin constant of the I!ul$H silver is increased !y the presence of rou h interfaces ; the *rude 3.2 %ultiple layers model parameter ImeasuresH the interface quality of the Once all materials to !e used for a coatin product have silver layer. 9i . , summari#es the description of a silver !een studied as sin le layers and the dependence of their layer in the optical model. optical constants on the machine settin s is $nown, one can start to produce multilayer stac$s.

.n order to et complete information a!out the current state of the deposition devices, the free parameters of the model must !e determined !y fittin routines. The required input are measured spectra recorded !y a networ$ of spectrometers. The position, type of measurement (reflectance, transmittance, ellipsometry) and spectral ran e of each spectrometer must !e carefully chosen& The value of each relevant model parameter is to !e determined in a safe and unique way. The optical inspection networ$ should not !e too e'pensive, on the other hand, and the lo istics of processin and fittin of many spectra for many samples in a lar e coatin line can !e difficult as well. However, computin hardware is quite cheap, and savin e'pensive deposition time !y applyin successful spectrum simulation techniques will compensate investments in optical analysis in a short amount of time. Hi h speed analysis can even help to correct deposition errors in early sta es of the deposition !y compensatin modifications of machine settin s for the final layers. This way sta!le product properties li$e colors or emissivities may !e achieved even in the case of driftin deposition conditions.

9i . ,& Schematic s$etch of a satisfyin silver layer model& The rou h interfaces of the IrealH system on the left are appro'imated !y thin effective-medium layers, and the reduction of electron mo!ility due to diffuse scatterin at the rou h !oundaries is ta$en into account !y an increase of the dampin constant in the *rude model. 3.3 Application e*ample After careful development of a coatin model, ta$in into account realistic sin le layer results and the interaction effects of nei h!oured layers in the stac$, it is possi!le to achieve a ood a reement of model and measured coatin properties even for stac$s with many layers. 9i . - shows the comparison of measured and simulated reflectance and transmittance spectra of a commercial solar control coatin . The development of this hi h performance product has !een supported !y model computations, which helped si nificantly to reduce the amount of required e'pensive production of test samples in the plant.
7.33
5eflectance

,. -onclusion
Optical spectrum simulation is a powerful tool for the deposition control of multilayer coatin s. =arefully developed models connect machine control parameters with coatin properties. This way valua!le information a!out the current production and the desi n of new coatin products is ained.

Transmittance

3.F3 3.E3 3.-3 3.+3 3.33

NNNN :

7.33 3.F3 3.E3 3.-3

. Ackno/led"ements
<any than$s to 9.W.4ic$ol from Semco las Gm!H for useful discussions and for providin optical spectra of o'ide layers and the solar control coatin .

NNNN 2
B33 7333 7B33 +333 Wavelen th ?nm@

3.+3 3.33 +B33

0e!erences
?7@ G.J.Aellison, Ar., Thin Solid 9ilms ,7,-,7- (7GGF) ,,-,G. ?+@ S.%.OM>eary et al., A.Appl. /hys. F+, 8 (7GG8) ,,,--,,-3. ?,@ =.=. %im et al., /hys. 5ev. D -B (+3) (7GG+) 778-G-778E8. ?-@ /.*rude, Ann. /hys. , (7G33) ,EG. ?B@ * <er el et al., A. /hys. *& Appl. /hys. ,B (+33+) 8G--F37. ?E@ *.A.G. Dru eman, Ann. /hys. +- (7G,B) E,E. ?8@ German standard *.4 B3,, ?F@ Juropean standard J4 E8, ?G@ Juropean standard J4 -73

9i . -& Simulated (dashed) and measured (solid) spectra of a commercial solar control coatin (SJ<=O Solar E33) with e'traordinary performance& The -value (accordin to standard J4 -73) of ,+L is only B3L of the achieved li ht transmittance (E-L).

4. +sin" optical models in production control

The application of optical spectrum simulation in the field of production control is determined !y the question which parameters have to !e determined in order to control the coatin deposition. .f, as su ested a!ove, the development of the model has !een uided !y the num!er and type of operator controls, there is already a ood correspondence of model and deposition machinery.