@article{Fritsch2022,
  author    = {Fritsch, Daniel},
  title     = {Revisiting the Cu-Zn disorder in kesterite type Cu2ZnSnSe4 employing a novel approach to hybrid functional calculations},
  series = {Applied Sciences : open access journal},
  volume    = {12},
  journal   = {Applied Sciences : open access journal},
  number    = {5},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2076-3417},
  doi       = {10.3390/app12052576},
  pages     = {10},
  year      = {2022},
  abstract  = {In recent years, the search for more efficient and environmentally friendly materials to be employed in the next generation of thin film solar cell devices has seen a shift towards hybrid halide perovskites and chalcogenide materials crystallising in the kesterite crystal structure. Prime examples for the latter are Cu2ZnSnS4, Cu2ZnSnSe4, and their solid solution Cu2ZnSn(SxSe1-x)(4), where actual devices already demonstrated power conversion efficiencies of about 13 \%. However, in their naturally occurring kesterite crystal structure, the so-called Cu-Zn disorder plays an important role and impacts the structural, electronic, and optical properties. To understand the influence of Cu-Zn disorder, we perform first-principles calculations based on density functional theory combined with special quasirandom structures to accurately model the cation disorder. Since the electronic band gaps and derived optical properties are severely underestimated by (semi)local exchange and correlation functionals, supplementary hybrid functional calculations have been performed. Concerning the latter, we additionally employ a recently devised technique to speed up structural relaxations for hybrid functional calculations. Our calculations show that the Cu-Zn disorder leads to a slight increase in the unit cell volume compared to the conventional kesterite structure showing full cation order, and that the band gap gets reduced by about 0.2 eV, which is in very good agreement with earlier experimental and theoretical findings. Our detailed results on structural, electronic, and optical properties will be discussed with respect to available experimental data, and will provide further insights into the atomistic origin of the disorder-induced band gap lowering in these promising kesterite type materials.},
  language  = {en}
}
@article{AwadMetzler2022,
  author    = {Awad, Emad and Metzler, Ralf},
  title     = {Closed-form multi-dimensional solutions and asymptotic behaviours for subdiffusive processes with crossovers: II. Accelerating case},
  series = {Journal of physics : A, Mathematical and theoretical},
  volume    = {55},
  journal   = {Journal of physics : A, Mathematical and theoretical},
  number    = {20},
  publisher = {IOP Publ. Ltd.},
  address   = {Bristol},
  issn      = {1751-8113},
  doi       = {10.1088/1751-8121/ac5a90},
  pages     = {29},
  year      = {2022},
  abstract  = {Anomalous diffusion with a power-law time dependence vertical bar R vertical bar(2)(t) similar or equal to t(alpha i) of the mean squared displacement occurs quite ubiquitously in numerous complex systems. Often, this anomalous diffusion is characterised by crossovers between regimes with different anomalous diffusion exponents alpha(i). Here we consider the case when such a crossover occurs from a first regime with alpha(1) to a second regime with alpha(2) such that alpha(2) > alpha(1), i.e., accelerating anomalous diffusion. A widely used framework to describe such crossovers in a one-dimensional setting is the bi-fractional diffusion equation of the so-called modified type, involving two time-fractional derivatives defined in the Riemann-Liouville sense. We here generalise this bi-fractional diffusion equation to higher dimensions and derive its multidimensional propagator (Green's function) for the general case when also a space fractional derivative is present, taking into consideration long-ranged jumps (Levy flights). We derive the asymptotic behaviours for this propagator in both the short- and long-time as well the short- and long-distance regimes. Finally, we also calculate the mean squared displacement, skewness and kurtosis in all dimensions, demonstrating that in the general case the non-Gaussian shape of the probability density function changes.},
  language  = {en}
}