An insight into the electronic, optical and transport properties of promising Zintl-phase BaMg2P2

Electronic structure, optical and transport properties of Zintl phase BaMg2P2 compound are investigated theoretically using density functional theory as implemented in WIEN2k code. Comprehensive study on the aforementioned properties is carried out using local density (LDA) and generalized gradient approximations (GGA) along with the recently developed modified Backe-Johnson (mBJ) exchange potential. Zintl-Phase BaMg2P2 shows a semiconducting character having band-gap value of 0.54, 0.68 and 1.07 eV as calculated with LDA, GGA and mBJ, respectively. Optical properties are also calculated with the respective potentials. Thermoelectric response of the material is also assessed with the help of BoltzTrap computational code. The calculated power factor shows an increase with the temperature with mBJ potential for the considered Zintl phase BaMg2P2. Moreover, the figure of merit (ZT) shows maximum value of 0.8 at high temperatures with mBJ potential, which shows a strong thermoelectric behavior of the compound recommending it as a potential candidate for renewable energy devices.

Automated summary

The study on BaMg2P2 compound reveals its semiconducting nature with good optical properties and thermoelectric response, making it a promising candidate for renewable energy devices.