# 1 Introduction

## 1 Introduction

Surface growth is a problem which may be found in mathematics, physics, biology or even social phenomena, if we define the surface as a boundary between different phases in $`d`$-dimensional space . Theoretical studies of the properties of the surfaces of the grown crystal/thin films based on Monte Carlo (MC) simulations, initially using the solid-on-solid (SOS) models, then extended to more realistic kinetic MC methods, became particularly popular in early 80’s (see  for review). These studies resulted in at least a semi-quantitative understanding of growth modes and step dynamics. Then rapid progress in observational methods (including diffractional methods — RHEED, LEED and direct imaging — STM, AFM) allowed for better understanding mechanism and physics of crystal/films growth. However, MC simulations may be still applied as a complementary method which is sometimes more efficient while analytical treatment fails and surely is more cheaper than performing experiments.

In this work with the SOS model  we would like to check how substrate temperatures influence qualitatively the surface morphology before the percolation limit, when only a small fraction of the first monolayer (ML) is deposited.

## 2 Model

The present model  on a square lattice is based on random deposition (RD) enriched by a relaxation process of incoming at the fixed rate particles. After a random choice of the place of the particle’s initial contact to the surface, particles migrate to one of the four nearest neighbor (NN) sites or stick on the place of deposition. The migration procedure is repeated $`L_{\text{dif}}`$ times, thus $`L_{\text{dif}}`$ may be considered a range of diffusion . In the local relaxation process, the particle tends to maximize the number of particle-particle lateral bonds (PPLB) similarly to the Wolf–Villain model . The probability of choosing one of the five accessible sites is given by the Boltzmann factor $`\mathrm{exp}(E/k_BT)`$, where the particle’s total energy $`E=n_xJ_x+n_yJ_y`$ in all five positions depends on the number $`n_x`$ ($`n_y`$) of the virtually created bonds in $`x`$ ($`y`$) direction. $`J_x`$ and $`J_y`$ reflect strengths of the PPLB. $`k_B`$ is the Boltzmann constant and $`T`$ denotes the substrate absolute temperature. Additionally, the system tendency to increase the number of PPLB is slowed down by the barrier for diffusion $`V`$: the probability of movement (choosing NN sites) is reduced by a factor $`\mathrm{exp}(V_x/k_BT)`$ or $`\mathrm{exp}(V_y/k_BT)`$, depending on the considered direction of diffusion. The diffusion barrier $`V`$ must be positive, while the negative $`E`$ is compatible with the assumed tendency of the system to maximize the number of PPLB.

The model control parameters were taken after Ref.  (where kinetic MC simulations were performed) to mimic the realistic ratio of $`V_x/V_y`$ and $`J_x/J_y`$. We assume that activation energy for diffusion and activation energy for breaking PPLB (in terminology of the cited paper) may correspond to the model control parameters $`V`$ and $`E`$, respectively. $`x`$-direction is parallel to dimer rows, while $`y`$ shows the direction of cross-channel diffusion on a bcc(110) plane:

$$\begin{array}{c}\hfill \text{Ag: }V_x/V_y=0.736J_x/J_y=9.000\\ \hfill \text{Cu: }V_x/V_y=0.793J_x/J_y=6.857\end{array}$$

## 3 Results of simulations

The simulations were carried out on a $`256\times 256`$ lattice with periodic boundary conditions. Diffusion was limited to $`L_{\text{dif}}=10^3`$ steps. We measure the surface anisotropy in terms of the dimensionless parameter $`\epsilon \left[G(1,0)G(0,1)\right]/G(0,0)`$, where $`G(𝐬)h(𝐫+𝐬)h(𝐫)h(𝐫)^2`$ is height-height correlation function . The average $`\mathrm{}`$ runs over all substrate sites $`𝐫`$ and the dispersion $`G(0,0)=\sigma ^2=\left[h(𝐫)h(𝐫)\right]^2`$ is defined as a square of the surface width $`\sigma `$, which usually describes the surface roughness.

### 3.1 Influence of the substrate temperature on the surface anisotropy

Fig. 1 shows changes of surface morphology with increasing temperature for submonolayer coverage $`\theta =0.1`$ ML. For the limiting case $`T0`$ ($`\mathrm{exp}(V/k_BT)\mathrm{}`$), the large diffusion barriers stop any migration. Thus the probability to stay in the place of deposition $`P_0`$ goes to unity, while the probability of the migration to the NN sites $`P_{\text{NN}}`$ goes to zero, and a film surface grown on a very cold substrate contains randomly, isotropically distributed single atoms. The anisotropy parameter $`\epsilon `$ tends to zero. Increase of the temperature changes the ratio between Boltzmann factors drastically. For low temperatures isotropically distributed small aggregates on the substrate appear (see the upper part of Fig. 1). In such a case although particles are allowed to make $`L_{\text{dif}}=10^3`$ steps, they stick after making only a few of them, and the surface morphology still corresponds roughly to that generated with RD rules. Then in medium temperatures range — see the medium part of Fig. 1 — migration in $`y`$-direction is still stopped by diffusion barriers, while particles are able to diffuse in $`x`$-direction and long 1-D stripes on the substrate grow. The anisotropy parameter $`\epsilon `$ becomes maximal. Finally, in the bottom of Fig. 1 nucleation of larger islands is observed with tendency of their orientation along $`x`$-direction when the temperature is relatively high. For infinitely large temperature $`T\mathrm{}`$ ($`\mathrm{exp}(V/k_BT)1`$), the barrier for diffusion does not influence the particle migration. The probabilities of choosing any of the accessible sites become equal ($`P_0=P_{\text{NN}}=1/5`$). Particles migration is stopped only by limited to $`L_{\text{dif}}`$ steps diffusion. Thus, for very hot substrates the surface morphology is similar to that generated with RD and again $`\epsilon =0`$. The changes of the surface morphology may also be observed by the temperature dependence of the height-height correlation function $`G(𝐬)`$. In Fig. 2, as discussed earlier, the influence of the substrate temperature $`T`$ on the surface morphology anisotropy parameter $`\epsilon `$ is presented.

### 3.2 Influence of the substrate temperature on the surface roughness

For submonolayer coverage, the film contains $`\theta L^2`$ occupied substrate sites (with $`h=1`$) and $`(1\theta )L^2`$ empty ones ($`h=0`$). Neither infinitely large diffusion $`L_{\text{dif}}\mathrm{}`$ nor varying substrate temperature $`T`$ can change the distribution of film heights and/or influence the single-site characteristic $`\sigma `$ — the surface roughness (they influence, however, two-sites characteristics such as $`\epsilon `$ — the surface anisotropy). Thus roughness $`\sigma `$ grows like $`\sqrt{\theta }`$ as it is predicted by Poisson process for RD case. For example, for surfaces which exhibit self-affinity and, as a results of that, their roughness dynamics may be described by Family–Vicsek law , before completing first ML — or more precisely, before substrate coverage reach the percolation threshold and the notion of film thickness can be applied — surface roughness dynamics corresponds to simple RD. Such a situation was already observed for many SOS models, and explained as an artifact of an initially flat substrate . For instance, in the Family model , particles after RD perform a local search for the column with minimal height. Thus, starting with perfectly flat substrate, and for submonolayer coverage, all sites are energetically equivalent and diffusion is unimportant. Note, that for submonolayer MBE also other law to describe dynamic scaling was proposed .

## 4 Conclusions

In summary, we found from computer simulations that with increasing substrate temperature a transition in surface morphology takes place. In contrast, varying the substrate temperature does not influence the film roughness for submonolayer coverage. The changes in surface morphology are due to changes of the relative ratio between Boltzmann factors for diffusion barriers and strengths of attraction (bonds energies) in two directions perpendicular to each other. 

Qualitative agreement with kinetic MC results of simulation with fully reversible aggregation SOS model for Ag(110) and Cu(110)  and experimental observation for Cu submonolayers  was achieved. Also STM images  and hot STM movies  of homoepitaxial submonolayer growth on Si(001) substrate shows similar morphology transition. For low deposition rates, 1-D islands grow well within a 50 K window around 530 K. At lower temperatures, mobility is decreased, and atoms deposited on the surface nucleate rather new islands than attaching to existing islands. At higher temperatures islands merge and become 2-D but remain still anisotropic . At low coverage and at room temperature III group elements (Ga, In) and IV group elements (Si, Ge, Sn, Pb) all form 1-D chains of ad-dimers . Shen and co-workers — as it was earlier stated also in the work of Mo et al.  and confirmed by STM studies  — conclude that, for such a systems, not only the anisotropy in the diffusion but also the anisotropy in the sticking must be involved in modeling film growth. In presented here model first assumption is realized by different barriers for diffusion ($`V_xV_y`$) while anisotropy in bonds ($`J_xJ_y`$) mimics anisotropic sticking probability.

## Acknowledgments

I am grateful to A.Z. Maksymowicz for scientific guidance and fruitful discussion. The simulations were carried out in ACC-CYFRONET-AGH. This work and machine time in ACC-CYFRONET-AGH are financed by Polish Committee for Scientific Research (KBN) with grants No. 8 T11F 02616 and No. KBN/S2000/AGH/069/1998, respectively.