Abstract The quasiparticle band structures of monolayer α-ZrNX (X = Cl, Br, I) and β-ZrNX (X = Cl, Br, I) are researched by using an exact quasiparticle approximation GW theory. Our results show that both monolayer α-ZrNX (X = Cl, Br, I) and β-ZrNX (X = Cl, Br, I) are two-dimensional semiconductors with wide band gaps (larger than 3.5 eV). We have considered the effect of exciton, calculated their optical properties by GW0+BSE method, and obtained the accurate dielectric function spectrum. We find that monolayer α-ZrNI has excellent light absorption in the ultraviolet region. By studying the exciton binding energy of monolayer α-ZrNX (X = Cl, Br, I), it is found that monolayer α-ZrNCl and α-ZrNBr have relatively large exciton binding energies (0.74 eV, 0.67 eV). The relationship between the band gaps and the exciton binding energies in two-dimensional semiconductors has also been discussed. Our present work gives more accurate information on the energy band structures and optical properties of monolayer ZrNX (X = Cl, Br, I), which is of guiding significance for the future investigation on monolayer ZrNX (X = Cl, Br, I). And the investigation of the exciton binding energy has a reference value for the study of the exciton effect in two-dimensional semiconductors.

中文翻译：

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激子效应下单层ZrNX (X=Cl, Br, I)的准粒子带结构和光学性质

摘要 利用精确准粒子近似引力波理论研究了单层α-ZrNX (X = Cl, Br, I)和β-ZrNX (X = Cl, Br, I)的准粒子能带结构。我们的结果表明，单层 α-ZrNX (X = Cl, Br, I) 和 β-ZrNX (X = Cl, Br, I) 都是具有宽带隙（大于 3.5 eV）的二维半导体。我们考虑了激子的影响，通过GW0+BSE方法计算了它们的光学性质，得到了准确的介电函数谱。我们发现单层 α-ZrNI 在紫外区具有优异的光吸收。通过研究单层α-ZrNX (X = Cl, Br, I)的激子结合能，发现单层α-ZrNCl和α-ZrNBr具有较大的激子结合能（0.74 eV，0.67 eV）。二维半导体中的带隙和激子结合能之间的关系也被讨论过。我们目前的工作提供了关于单层 ZrNX (X = Cl, Br, I) 的能带结构和光学性质的更准确信息，这对未来单层 ZrNX (X = Cl, Br, I) 的研究具有指导意义。并且激子结合能的研究对二维半导体中激子效应的研究具有参考价值。