Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): A DFT study

Talha Ishfaq,Rasheed Ahmad Khera,Saba Zahid,Umer Yaqoob,Rao Aqil Shehzad,Khurshid Ayub,Javed Iqbal

Computational and Theoretical Chemistry（2022）

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摘要

•Two complexes (M2 and M3) have been designed for non-linear optical (NLO) applications by doping C2N with Li3O.•Researched complexes have manifested enhanced absorption, narrow band gap Eg, formidable linear polarizability (αO) and first hyperpolarizability (βO).•Outcomes suggested that Li3O doping is a selective approach to enhance NLO properties.

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关键词

Density functional theory,First hyperpolarizability,Nonlinear optics,Superalkali doped C2N

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