First-principles study of structure, stability, and electronic and nonlinear optical properties of two-dimensional <math xmlns="http://www.w3.org/1998/Math/MathML"><mi>n</mi><mtext>−</mtext><mi>A</mi><mi mathvariant="normal">P</mi></math> monolayers (<math xmlns="http://www.w3.org/1998/Math/MathML"><mrow><mi>n</mi><mo>=</mo><mi>α</mi><mo>,</mo><mi>β</mi><mo>,</mo><mi>γ</mi></mrow></math>; <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow><mi>A</mi><mo>=</mo><mi mathvariant="normal">C</mi><mo>,</mo><mi>Si</mi></mrow></math>)

Sohan Lal Dewasi; Sangeeta Meena; Ramandeep Singh; Ashok Kumar

doi:10.1103/xvcq-cw7w

First-principles study of structure, stability, and electronic and nonlinear optical properties of two-dimensional $n − A P$ monolayers ( $n = α, β, γ$ ; $A = C, Si$ )

Sohan Lal Dewasi , Sangeeta Meena , Ramandeep Singh, and Ashok Kumar ^*

Department of Physics, Central University of Punjab, Bathinda 151401, India

^*Contact author: ashokphy@cup.edu.in

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Phys. Rev. B 113, 155427 – Published 15 April, 2026

DOI: https://doi.org/10.1103/xvcq-cw7w

Abstract

We employed a first-principles many-body approach to investigate the linear optical and second-order nonlinear harmonic generation spectra of $n − A P$ ( $n = α, β, γ$ ; $A = C, Si$ ; $P = phosphorus$ ) monolayers. All the monolayers exhibit energetic, dynamical, thermal, and mechanical stability. Incorporating excitonic effects leads to a pronounced enhancement in both the linear and SHG responses. The dielectric spectra show absorption capability of these monolayers in the 2–5 eV energy range, covering a broad spectral region. Among these monolayers, α-SiP was found to have the largest static second-order susceptibility values of 374 pm/V along with an extremely large SHG coefficient of 2.4 nm/V at 0.8 eV, at the $G_{0} W_{0}$ -BSE level of theory. Also, $β − SiP$ exhibits a prominent SHG peak at ∼2 eV, whereas γ-CP monolayer exhibits at ∼4 eV, indicating these monolayers have the potential to generate light in a broad spectral range from infrared to deep ultraviolet region, making them promising candidates for nonlinear optical SHG applications.

Physical Review B

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First-principles study of structure, stability, and electronic and nonlinear optical properties of two-dimensional $n − A P$ monolayers ( $n = α, β, γ$ ; $A = C, Si$ )

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First-principles study of structure, stability, and electronic and nonlinear optical properties of two-dimensional n−AP monolayers (n=α,β,γ; A=C,Si)

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First-principles study of structure, stability, and electronic and nonlinear optical properties of two-dimensional $n − A P$ monolayers ( $n = α, β, γ$ ; $A = C, Si$ )