Many studies have focused on tailoring the photophysical properties of two-dimensional (2D) materials for photocatalytic (PC) or photoelectrochemical (PEC) applications. To understand the optical properties of 2D materials in solution, we established a computational method that combined the Bethe–Salpeter equation (BSE) calculations with our GW-GPE method, allowing for GW/BSE-level calculations with implicit solvation described using the generalized Poisson equation (GPE). We applied this method to MoS₂, phosphorene (PP), and g-C₃N₄ and found that when the solvent dielectric increased, it reduced the exciton binding energy and quasiparticle bandgap, resulting in almost no solvatochromic shift in the excitonic peaks of MoS₂ and PP, which is consistent with previous experiments. However, our calculations predicted that the solvent dielectric had a significant impact on the excitonic properties of g-C₃N₄, exhibiting a large solvatochromic shift. We expect that our GW/BSE-GPE method will offer insights into the design of 2D materials for PC and PEC applications.

中文翻译：

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通过求解 Bethe-Salpeter 方程并结合隐式溶剂化方法阐明二维光催化剂中的溶剂变色位移

许多研究都集中在为光催化（PC）或光电化学（PEC）应用定制二维（2D）材料的光物理性质。为了了解溶液中二维材料的光学性质，我们建立了一种计算方法，将 Bethe-Salpeter 方程 (BSE) 计算与我们的 GW-GPE 方法相结合，允许使用广义泊松描述的隐式溶剂化进行 GW/BSE 级计算方程（GPE）。我们将该方法应用于MoS ₂、磷烯(PP)和g -C ₃ N ₄，发现当溶剂介电常数增加时，激子结合能和准粒子带隙降低，导致激子峰几乎没有溶剂化显色位移。 MoS ₂和PP，这与之前的实验一致。然而，我们的计算预测溶剂电介质对g -C ₃ N ₄的激子性质有显着影响，表现出较大的溶剂化变色位移。我们期望我们的 GW/BSE-GPE 方法将为 PC 和 PEC 应用的 2D 材料设计提供见解。