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Effect of spin-phonon interactions on Urbach tails in flexible [M2(bdc)2(dabco)]
Svetlana G Kozlova1, Maxim R Ryzhikov, Vladimir R Shayapov
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch of the Russian Academy of Sciences, Academician Lavrentiev Avenue 3, 630090, Novosibirsk, Russian Federation. sgk@niic.nsc.ru.
Abstract:
The optical properties of metal-organic frameworks [M2(bdc)2(dabco)] (M = Co, Ni, Cu, Zn) in the wavelength region of 300-1000 nm were studied, and the electronic band-to-band transitions were determined and characterized by the Kubelka-Munk approach and DFT calculations. Urbach edges for band-to-band transitions were determined. The effect of spin-phonon interactions on the width of Urbach edges in paramagnetic [M2(bdc)2(dabco)] is discussed. The obtained data may be useful to interpret polymerization, hybridization, and catalytic reactions in [M2(bdc)2(dabco)] pores and to design electronic and optical devices.
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