First-principles investigations of electron-hole inclusion effects on optoelectronic properties of Bi2Te3, a topological insulator for broadband photodetector

Abstract

Bismuth telluride (Bi2Te3), a layered compound with narrow band gap has been potentially reported for thermoelectric. However, strong light interaction of Bi2Te3 is an exciting feature to emerge it as a promising candidate for optoelectronic applications within broadband wavelengths. In this study, we investigate structural, electronic and optical properties of Bi2Te3 topological insulator using combination of density functional theory (DFT) and many-body perturbation theory (MBPT) approach. With the inclusion of van der Waals (vdW) correction in addition to PBE, the lattice parameters and interlayer distance are in good agreement with experimental results. Furthermore, for the precise prediction of fundamental band gap, we go beyond DFT and calculated band structure using one-shot GW approach. Interestingly, our calculated quasiparticle (QP) band gap, Eg of 0.169 eV, is in good agreement with experimental measurements. Taken into account the effects of electron-hole interaction by solving Bethe-Salpeter equation, the calculated optical properties, namely, imaginary and real parts of complex dielectric function, absorption coefficient, refractive index, reflectivity, extinction coefficient, electron energy loss function and optical conductivity all are in better agreement with available experimental results. Consistencies of our findings with experimental data validate the effectiveness of electron-hole interaction for theoretical investigation of optical properties.