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CHUMAKOV, Yurii; ERDEM, R.; AMIRASLANOV, I.; MAMEDOV, N.; MAMMADOV, T.; VOLZ, S.; SEYIDOV, Mir Hasan Yu. Molecular dynamic simulation of ternary semiconductor TlInSe2. In: Materials Science and Condensed Matter Physics. Ediția a 9-a, 25-28 septembrie 2018, Chișinău. Chișinău, Republica Moldova: Institutul de Fizică Aplicată, 2018, p. 85.
|Materials Science and Condensed Matter Physics
Ediția a 9-a, 2018
Conferința "International Conference on Materials Science and Condensed Matter Physics" |
Chișinău, Moldova, 25-28 septembrie 2018
The ternary semiconductor TlInSe2 possesses a large Seebeck coefficient of around 105–107 μV/K at the temperature region of 320 - 430 K . It was supposed that the origin of the large thermoelectric power is an incommensurate phase (IC), which is realized in TlInSe2 at temperatures below 410 – 460 K . The powder X-ray diffraction (PXRD) study was performed to observe this IC. However the peaks related to presence of IC at given temperature region were not found on PXRD profile. Therefore the molecular dynamic simulations were done for three nxnxn supercells (where n = 2 - 4) of TlInSe2 to clarify the presence of IC. The basic idea underlying Ab Initio Molecular Dynamics is to compute the forces acting on the nuclei from electronic structure calculations that are performed as the molecular dynamics trajectory is generated. The equations of the ions motion in contact with a thermostat were solved with the isokinetic ensemble algorithm implemented in ABINIT software . The cell parameters of TlInSe2 found by PXRD at 473 K were used for all supercells construction. In normal phase of TlInSe2 the Tl atoms produce one-dimensional periodic arrays along c axis relative to in and Se layers where there are the tetrahedra and in atom is covalently bound with four selenium atoms. It was found that in- and out of chain displacements of Tl atoms from their equilibrium positions as well as the distortions of tetrahedra have led to phase transition in TlInSe2 at 473 K.