2012/04/29 by Narjes Beigom Mortazavi Amiri, Amiri, N. B. Mortazavi, A. V. Postnikov +1 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Chalcogenide Semiconductor Thin Films #Quantum Dots Synthesis And Properties #Semiconductor materials and interfaces
paper · pdf · doi:10.48550/arxiv.1204.6473
The crystal structure of monoclinic semiconductor Cu2SnSe3 is optimized, in a first-principles LDA calculation by Siesta method, to be found in good agreement with available experimental data, on which base zone-center transversal phonon modes are further calculated. The comparison with a similar calculation for kesterite-phase Cu2ZnSnSe4 helps to identify vibration modes promising to serve as fingerprints for discrimination of these two materials from their lattice-dynamical properties. Moreover, a full analysis of vibration modes is done, which emphasizes an importance of structural motives present in Cu2SnSe3 but absent in kesterite, namely continuous planar chains and stripes of like cations/anions, for the manifestation of structure-specific vibration lines.