First‐principles investigation of structural, electronic, and optical properties of transition metal‐doped C40 CrSi2

Although CrSi2 silicide is an attractive advanced functional material, the improvement of electronic and optical properties is still a challenge for its applications. Here, we apply the first‐principles calculations to investigate the influence of transition metals (TMs) on the electronic and optical properties of C40 CrSi2 silicide. Five possible TMs, Ti, V, Pd, Ag, and Pt, are considered in detail. The calculated results show that the additive metals Ti, V, Pd, and Pt are thermodynamically stable in C40 CrSi2 because the calculated impurity formation energy of TM‐doped C40 CrSi2 is lower than zero. In particular, the V dopant is more thermodynamically stable than that of the other TMs. The calculated electronic structure shows that the band gap of C40 CrSi2 is 0.391 eV, which is in good agreement with the other results. In particular, the additive TMs improve the electronic properties of C40 CrSi2 due to the role of the d‐state of TMs. Naturally, the additive TMs result in band migration (Cr‐3d state and Si‐3p state) from the valence band to the conduction band. Interestingly, the additive TMs lead to a red shift for optical adsorption of C40 CrSi2 silicide. This work investigates the influence of alloying elements on the electronic and optical properties of CrSi2 by using the first‐principles calculations. The results show that these transition metals (except for Ag) are stable in CrSi2. In particular, it is found that the additive transition metals not only improve the electronic properties because of the role of the d‐state of the transition metals but also result in the red shift of CrSi2.