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First‐principles investigation of structural, electronic, and optical properties of transition metal‐doped C40 CrSi 2
Author(s) -
Pan Yong
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26401
Subject(s) - doping , valence (chemistry) , electronic structure , band gap , transition metal , materials science , condensed matter physics , dopant , silicide , impurity , electronic band structure , electronegativity , chemistry , silicon , optoelectronics , physics , biochemistry , organic chemistry , catalysis
Although CrSi 2 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 CrSi 2 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 CrSi 2 because the calculated impurity formation energy of TM‐doped C40 CrSi 2 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 CrSi 2 is 0.391 eV, which is in good agreement with the other results. In particular, the additive TMs improve the electronic properties of C40 CrSi 2 due to the role of the d ‐state of TMs. Naturally, the additive TMs result in band migration (Cr‐3 d state and Si‐3 p state) from the valence band to the conduction band. Interestingly, the additive TMs lead to a red shift for optical adsorption of C40 CrSi 2 silicide.