Related Experiment Video
Updated: May 31, 2026

Fabrication of Bi2Te3 and Sb2Te3 Thermoelectric Thin Films using Radio Frequency Magnetron Sputtering Technique
Published on: May 17, 2024
Physical properties of thallium-tellurium based thermoelectric compounds using first-principles simulations
Xiaoma Tao1, Philippe Jund, Romain Viennois
1Department of Physics, Guangxi University, Nanning 530004, People's Republic of China.
Abstract:
We present a study of the thermodynamic and physical properties of Tl(5)Te(3), BiTl(9)Te(6), and SbTl(9)Te(6) compounds by means of density functional theory based calculations. The optimized lattice constants of the compounds are in good agreement with the experimental data. The electronic density of states and band structures are calculated to understand the bonding mechanism in the three compounds. The indirect band gaps of BiTl(9)Te(6) and SbTl(9)Te(6) compounds are found to be equal to 0.256 and 0.374 eV, respectively. The spin-orbit coupling has important effects on the electronic structure of the two semiconducting compounds and should therefore be included for a good numerical description of these materials. The elastic constants of the three compounds have been calculated, and the bulk modulus, shear modulus, and Young's modulus have been determined. The change from ductile to brittle behavior after Sb or Bi alloying is related to the change of the electronic properties. Finally, the Debye temperature and longitudinal, transverse, and average sound velocities have been obtained.
Related Concept Videos
Thermodynamic Potentials
Calculation of First Law Quantities I
Thermodynamic Properties of Ideal Solutions
Predicting Molecular Geometry
Thermal Sigmatropic Reactions: Overview
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...
Theory of Metallic Conduction
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...

