Quantum mechanics

Orthorhombic crystal system

Phase (matter)

Materials science

Refractive index

Electronic band structure

Zintl phase

Thermal conductivity

Crystal structure

Thermoelectric effect

Electronic structure

Seebeck coefficient

Thermodynamics

Physics

Optics

Condensed matter physics

Composite material

Figure of merit

Crystallography

Chemistry

Diffraction

Optical conductivity

Optoelectronics

Chinese Journal of Physics

First principles calculations were performed to investigate the electronic, optical and thermoelectric properties of Zintl orthorhombic phase AE3AlAs3 (AE = Sr, Ba) compounds using the full potential linearized augmented plane wave method. The exchange-correlation potential is treated with the generalized gradient approximation (GGA) and modified Becke-Johnson potential (TB-mBJ) to improve the electronic structure calculations. These two compounds are semiconductors have direct band gaps. The optical transitions are investigated via dielectric function along with other related optical constants such as refractive index and absorption coefficient. Thermoelectric properties are examined using the combination of electronic structure and Boltzmann transport theory. In detail, the calculated results of Seebeck coefficient, electrical and thermal conductivity, figure of merit and power factor are reported as a function of temperature.

Electronic, optical and thermoelectric investigations of Zintl phase AE3AlAs3 (AE = Sr, Ba): First-principles calculations