超碱(li30)掺杂磷烯光电性能的调谐:Dft研究

A. Hanif, R. Khera, K. Ayub, J. Iqbal
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引用次数: 0

摘要

在这项研究中,我们利用密度泛函理论(DFT)对原始磷烯和超碱(li30o)掺杂磷烯的非线性光学(NLO)性质进行了建设性的调谐。利用B3LYP/631G (d, p)理论水平对基态分子几何结构进行了优化。计算研究表明,这些复合物是稳定的。通过态密度(DOS)、垂直电离能(VIE)、相互作用能(Eint)、自然键轨道(NBO)分析和电子密度差图(EDDM)分析,全面解释了掺杂对磷烯的影响。超碱的掺入使原始磷烯、Li3O@phosphorene和2Li3O@phosphoren的HOMO-LOMO能隙降低到3.284 eV、1.256 eV和2.583 eV,转变为n型半导体。更有趣的是,第一静态超极化率(β静态)值分别为115.753 au, 4118.65 au和659.30 au,逐渐增加。静态第二推导(γ静态)掺杂配合物也被计算的2 li3o@phosphorene最高价值709.329ҳ103 au和偶极矩(μ)Li3O@phosphorene@Li3O也有最高的值为7.418 d TD-DFT分析展出,掺杂配合物在紫外区域有足够的透明度所必需的大型NLO响应和光电还为其可行的应用程序。
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Tuning the Optoelectronic Properties of Superalkali (Li3o) Doped Phosphorene: A Dft Study
In this study, we constructively tune the nonlinear optical (NLO) properties of pristine phosphorene and superalkalis (Li3O) doped phosphorene by using the density functional theory (DFT). The ground state molecular geometries have been optimized using the B3LYP/631G (d, p) level of theory. Computational studies have opened up that these complexes are stable. The effects of doping on phosphorene have been thoroughly explained by density of states (DOS), vertical ionization energy (VIE), interaction energies (Eint), natural bond orbitals (NBO) analysis, and electron density difference map (EDDM) analysis. The doping of superalkali conclusively has reduced the HOMO-LOMO energy gap of pristine phosphorene, Li3O@phosphorene, and 2Li3O@phosphoren to 3.284 eV, 1.256 eV, and 2.583 eV and changed it into the n-type semiconductor. More interestingly, there has been a gradual increase in the first static hyperpolarizability (βstatic) values 115.753 au, 4118.65 au, and 659.30 au respectively. The Static second hyperpolarizability (γstatic) of the doped complexes has also been calculated from which the 2Li3O@phosphorene has the highest value of 709.329 ҳ 103 au and dipole moment (μ) in Li3O@phosphorene@Li3O also has the highest value of 7.418 D. The TD-DFT analysis has exhibited that the doped complexes have adequate transparency in the UV region that is necessary for the large NLO response and also for its feasible applications in the optoelectronics.
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