The purpose of this paper is to present the results of investigations on quasi-one-dimensional organic crystals of tetrathiotetracene-tetracyanoquinodi- methane (TTT(TCNQ)<sub>2</sub>) from the prospective...The purpose of this paper is to present the results of investigations on quasi-one-dimensional organic crystals of tetrathiotetracene-tetracyanoquinodi- methane (TTT(TCNQ)<sub>2</sub>) from the prospective of thermoelectric applications. The calculations were performed after analytical expressions, obtained in the frame of a physical model, more detailed than the model presented earlier by authors. The main Hamiltonian of the model includes the electronic and phonon part, electron-phonon interactions and the impurity scattering term. In order to estimate the electric charge transport between the molecular chains, the physical model was upgraded to the so-called three-dimen- sional (3D) physical model. Numeric computations were performed to determine the electrical conductivity, Seebeck coefficient, thermal conductivity, thermoelectric power factor and thermoelectric figure-of-merit as a function on charge carrier concentrations, temperatures and impurity concentrations. A detailed analysis of charge-lattice interaction, consisting of the exploration of the Peierls structural transition in TCNQ molecular chains of TTT(TCNQ)<sub>2</sub> was performed. As result, the critical transition temperature was determined. The dispersion of renormalized phonons was examined in detail.展开更多
文摘The purpose of this paper is to present the results of investigations on quasi-one-dimensional organic crystals of tetrathiotetracene-tetracyanoquinodi- methane (TTT(TCNQ)<sub>2</sub>) from the prospective of thermoelectric applications. The calculations were performed after analytical expressions, obtained in the frame of a physical model, more detailed than the model presented earlier by authors. The main Hamiltonian of the model includes the electronic and phonon part, electron-phonon interactions and the impurity scattering term. In order to estimate the electric charge transport between the molecular chains, the physical model was upgraded to the so-called three-dimen- sional (3D) physical model. Numeric computations were performed to determine the electrical conductivity, Seebeck coefficient, thermal conductivity, thermoelectric power factor and thermoelectric figure-of-merit as a function on charge carrier concentrations, temperatures and impurity concentrations. A detailed analysis of charge-lattice interaction, consisting of the exploration of the Peierls structural transition in TCNQ molecular chains of TTT(TCNQ)<sub>2</sub> was performed. As result, the critical transition temperature was determined. The dispersion of renormalized phonons was examined in detail.
