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"But since the DFT works not so well when dealing with semiconductors and excited-state calculations, wouldn't NAMD be too erroneous considering the nuclei vibrations?" First of all, DFT in this context might not be as bad as you think. For example, my answer to: What are some recent developments in density functional theory? shows that even 10 ...


7

Strontium aluminate can be doped with europium to give a material with properties like you are expecting. This can be optimized to give maximum fluorescent yield as well, but keep in mind this will likely shift the wavelength. The material must heat and cool in this process since absorption of light will not be 100% efficient and neither will the loss of ...


2

While I'm not familiar with surfaces, I can provide the theory for photoredox molecules. Presumably, this can be extended to surfaces with the correct level of theory, which perhaps others can elaborate on. I'm quoting from reference 1 with some commentary in brackets The reduction potentials associated with the excited states cannot be directly measured [...


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