Modification of nonlinear optical (NLO) response due to lithium doping and lithium-phosphorus co-doping into the graphitic carbon nitride (g-C₃N₄) monolayer has been explored by density functional theory (DFT). The energy gap (HOMO-LUMO) is shrunk from 3.89 eV for pristine g-C₃N₄ to 0.76 and 0.95 eV for lithium doped and lithium-phosphorus co-doped g-C₃N₄ monolayer respectively. The first hyper-polarizability (β) is also enhanced from 1.84 × 10³ au of pristine g-C₃N₄ to 3.05 × 10⁴ and 5.85 × 10⁴ au for lithium doped and lithium-phosphorus co-doped g-C₃N₄ monolayer. An enhancement in the polarizability value is observed due to Li and P doping and co-doping into the g-C₃N₄ monolayer. The redshift of the absorption band is observed, which narrates the addition or alteration of a donor and acceptor. This article suggests that Li/P co-doped g-C₃N₄ is a possible NLO material with high-performance.

已经通过密度泛函理论（DFT）探索了由于锂掺杂和锂磷共掺杂而形成的石墨氮化碳（gC ₃ N ₄）单层中非线性光学（NLO）响应的变化。能隙（HOMO-LUMO）从3.89 eV的缩水为原始GC ₃ Ñ ₄至0.76和0.95 eV的锂掺杂和锂-磷共掺杂GC ₃ Ñ ₄分别单层。第一超极化率（β）也从原始gC ₃ N _4的1.84×10 ³ au增强到3.05×10 ⁴和5.85×10 ⁴au表示锂掺杂和锂磷共掺杂的gC ₃ N ₄单层。由于Li和P掺杂和共掺杂到gC ₃ N ₄单层中，观察到极化率值提高。观察到吸收带的红移，这说明了供体和受体的添加或改变。本文表明，Li / P共掺杂gC ₃ N ₄是一种可能的高性能NLO材料。