Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase |
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Authors: | MG Brik P Łach G Karczewski T Wojtowicz A Kamińska A Suchocki |
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Affiliation: | 1. Institute of Physics, University of Tartu, Riia 142, Tartu 51014, Estonia;2. Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland;3. Institute of Physics, Kazimierz Wielki University, Weyssenhoffa 11, 85-072 Bydgoszcz, Poland |
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Abstract: | Luminescence of CdTe quantum dots embedded in ZnTe is quenched at pressure of about 4.5 GPa in the high-pressure experiments. This pressure-induced quenching is attributed to the “zinc-blende–cinnabar” phase transition in CdTe, which was confirmed by the first-principles calculations. Theoretical analysis of the pressure at which the phase transition occurs for CdTe was performed using the CASTEP module of Materials Studio package with both generalized gradient approximation (GGA) and local density approximation (LDA). The calculated phase transition pressures are equal to about 4.4 GPa and 2.6 GPa, according to the GGA and LDA calculations, respectively, which is in a good agreement with the experimental value. Theoretically estimated value of the pressure coefficient of the band-gap luminescence in zinc-blende structure is in very good agreement with that recently measured in the QDs structures. The calculated Debye temperature, elastic constants and specific heat capacity for the zinc-blend structure agree well with the experimental data; the data for the cinnabar phase are reported here for the first time to the best of the authors' knowledge. |
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Keywords: | Semiconductors Quantum wells Thermodynamic properties Ab initio calculations |
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