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“Single-shot” Heat engine efficiency limits

The sun is 5778K and Earth is ~290K. Using the sun as the hot reservoir and earth as a cold reservoir we get 95% Carnot efficiency. However, the solar power efficiency limit is only 86%, see: ...
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Impact of Ag nano-particle size on OPV efficiency : simulation

I would like to simulate the impact of gold nano particles size on the efficiency of Organic photovoltaic devices(inverted ofcourse) looking for any simulation plateform where this idea could be done ...