科研之友
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摘要
The crystal structure of monoclinic semiconductor Cu2SnSe3 is optimized, in a first-principles local density approximation 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.
- 出版日期2012-8-1
