Shifting in optoelectronic properties from pure K2O and Rb2O compounds to their V- and Cr-doped alloys

Abstract

First principle calculations within the density functional theory (DFT) have been used in this approach to study the electronic and optical properties of vanadium (V) and chromium (Cr) doped K2O and Rb2O compounds. Based on the structure properties reported in our previous work, the study of electronic and optoelectronic properties of V- and Cr-doped K2O and Rb2O alloys have been vastly investigated. K2O and Rb2O are found to be semiconductors while their V- and Cr-alloys are metallic in nature. The optical functions like complex dielectric constant, complex index of refraction, absorption coefficient, and reflectivity of these alloys are computed and compared with those of pure K2O and Rb2O compounds. It has been shown that due to TM-doping (TM = V and Cr transition metals), many distinguished peaks appeared in the lower energy part (infrared) of the spectrum. The negative value of [Formula: see text] ([Formula: see text]) in this energy range confirmed the metallic behavior of these alloys. Furthermore, the frequency-dependent optical conductivity is also predicted in the entire spectrum, where it increases with increasing photon energy for all the studied alloys. The significant results of [Formula: see text] ([Formula: see text]) predict that all these compounds are useful in different optoelectronic applications in a wide part of the spectrum (between 13 eV and 27 eV).