A reaction model is discussed for
in-situ boron-doped silicon chemical vapor deposition that uses Si
2H
6 and B
2H
6. First, the elementary reactions were studied by using an ab initio molecular orbital method and the first-principle molecular dynamics method. These showed that the B
2H
6 decomposes into BH
3 easily and that BH
3 has a high probability of sticking to silicon film. Therefore, the boron was doped in the silicon film by BH
3. The desorption energy of H
2 terminated silicon film surface was lower due to the boron doping in the silicon film. Then, an increase in the boron concentration of the silicon film increased the sticking probability of the Si
2H
6. Next, a deposition model was made on the basis of these results, and reaction constants were determined by using experimental results. Finally film thickness distribution was simulated by using a flow-diffusion-reaction analysis and an integrated method on the above deposition model. The result shows that our reaction model can replicate experimental step coverage.
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