Chemical Physics Letters, Vol.728, 87-93, 2019
Theoretical prediction of optoelectronic and thermoelectric properties of RbXO2 (X = Al, Ga, In) for renewable energy applications
The optoelectronic and thermoelectric properties of RbXO2 (X = Al, Ga, In) oxides have been investigated by using the density functional theory (DFT). The stability of RbXO2 has been confirmed from the negative value of enthalpy of formation, Goldschmidt's tolerance factor (0.91, 0.95 and 1.02) and Born mechanical stability criteria. The bandgap of the studied RbXO2 lies in the range from 3.3 eV to 1.25 eV, which shifts the optical region from near ultraviolet to near infrared region of spectrum. The comparative analysis of optical and thermoelectric properties shows RbXO2 are more suitable for optoelectronic applications than thermoelectric applications.
Keywords:Structural stability;Direct bandgap semiconductors;Dispersion and polarization of light;Wiedemann-Franz constant;Renewable energy applications