Why the theory of solar energy materials is important

By Jade Holt on March 20, 2015

The need to provide efficient and reliable renewable energy is one of the challenges facing both scientists and humanity in the 21^st century. In a new special issue on the theory of solar energy materials, JPCM presents one renewable energy form that could provide at least some of the answers.

Suggested composition and contact formation of Cd(O,S) films.

In their preface, our guest editors, Alexey Akimov and Oleg Prezhdo of the University of Rochester, capture the importance of theoretical research in optimising these materials.

With the number of possible materials scaling combinatorially, it is unlikely that a brute-force study of each and every new compound could lead to a successful practical strategy for finding novel efficient materials. Direct experimental techniques alone cannot provide sufficient details for solving such problems. In addition, experiments can be very expensive and time-consuming. The role of theoretical modeling of materials for solar energy conversion is thus hard to overestimate. A theoretical description provides atomic and sub-atomic details inaccessible to experimental characterization. Theory allows for ultra-fine time and space resolution. It helps with exploring additional hypothetical opportunities and establishing qualitative dependencies of the materials properties on various factors at the molecular and electronic structure levels.

The research in this special issue deals with the difficulties of determining the efficiency of these materials for use in devices and other applications. Computationally, the study of electron-nuclear dynamics faces some of the same problems other fields do when studying large systems.

On behalf of Alexey and Oleg, and the journal, I would like to thank all of the authors in the special issue for contributing. In the words of the guest editors, the authors “illustrate the diverse modern methodologies for simulating complex solar energy materials” and we hope many will find the issue of interest.

If you want to find out more about the theory of solar energy materials. The full special issue is available now.

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