Modeling and analysis of the three-dimensional current density in sandwich-type single-carrier devices of disordered organic semiconductors Holst, J.J.M. van der; Uijttewaal, M.A.; Ramachandhran, B.; Coehoorn, R.; Bobbert, P.A.; de Wijs, G. A. ; Groot, R.A. de

The phonon spectrum of cubic Si 3 N 4 was calculated by first-principles techniques. The results permit an assessment of important mechanical and thermo-dynamical properties such as the bulk modulus, lattice specific heat, vibration energy, thermal expansion coefficient, and thermal Grüneisen parameter for this compound. The calculated phonon spectrum shows a gapless spectrum extending to a cutoff energy of ϳ1030 cm Ϫ1 . The calculated Raman-and infrared-active phonon frequencies are compared with measured data in the literature.

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published version features the final layout of the paper including the volume, issue and page numbers. Link to publication General rightsCopyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights.• Users may download and print one copy of any publication from the public portal for the purpose of private study or research. • You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal.If the publication is distributed under the terms of Article 25fa of the Dutch Copyright Act, indicated by the "Taverne" license above, please follow below link for the End User

The phonon spectrum of C 3 N 4 with defect zincblende-type structure (δ-C 3 N 4 ) was calculated by density functional theory (DFT) techniques. The results permit an assessment of important mechanical and thermodynamical properties such as the bulk modulus, lattice specific heat, vibration energy, thermal expansion coefficient, and thermal Grüneisen parameter. The thermal Grüneisen parameter of δ-C 3 N 4 is calculated to be about 1.19 at 300 K, comparable to that of diamond. The coefficient of linear thermal expansion of this structure is calculated to be about 2.2 × 10 −6 K −1 at room temperature. The thermal conductivity coefficient of δ-C 3 N 4 is also estimated using Slack's theory to be as high as about 216 W m −1 K −1 .