Abstract
In the present work, we investigate the structural, optoelectronic and thermoelectric properties of the YLi3X2 (X = Sb, Bi) compounds using the full potential augmented plane wave plus local orbital (FP-APW + lo) method. The exchange-correlation potential is treated with the generalized gradient approximation/local density approximation (GGA/LDA) and with the modified Becke-Johnson potential (TB-mBJ) in order to improve the electronic band structure calculations. In addition, the estimated ground state properties such as the lattice constants, external parameters, and bulk moduli agree well with the available experimental data. Our band structure calculations with GGA and LDA predict that both compounds have semimetallic behaviors. However, the band structure calculations with the GGA/TB-mBJ approximation indicate that the ground state of the YLi3Sb2 compound is semiconducting and has an estimated indirect band gap (Gamma-L) of about 0.036 eV while the ground state of YLi3Bi2 compound is semimetallic. Conversely the LDA/TB-mBJ calculations indicate that both compounds exhibit semiconducting characters and have an indirect band gap (Gamma-L) of about 0.15 eV and 0.081 eV for YLi3Sb and YLi3Bi2 respectively. Additionally, the optical properties reveal strong responses of the herein materials in the energy range between the IR and extreme UV regions. Thermoelectric properties such as thermal conductivity, electrical conductivity, Seebeck coefficient, and thermo power factors are also calculated.