SnSe has a tunable bandgap, high absorption coefficient (105/cm), eco-friendly, earth-abundant material, rendering itself a solid prospect for numerous applications. Doping can influence the electronic and optical properties of the α-SnSe. Herein, we present the effect of Ru doping on the electronic, vibrational, and optical properties of the RuxSn1−xSe alloy by employing the first-principles framework. The RuxSn1−xSe at x = 0.0625 has an indirect bandgap of 0.87 eV. The introduction of more Ru content in the RuxSn1−xSe at x = 0.125 results in the metallic characteristics of the α-SnSe. A high absorption coefficient is found for the Ru-doped α-SnSe. The phonon dispersions calculations of the RuxSn1−xSe at x = 0.0625 demonstrate good dynamical stability. Also, we have used the Bethe-Salpeter equation after running the non-self-consistent G0W0 calculations which indicate that RuxSn1−xSe at x = 0.0625 is an excellent absorber of light in the visible region and can be used for applications in solar energy conversion and optoelectronics.
- Electronic structure
- Phonon dispersion
- Ru doping
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering