二维五边形材料Penta-PdPSe：第一性原理研究
Two-dimensional pentagonal material Penta-PdPSe: A first-principle study
摘要：
成功合成了具有固有面内各向异性的低对称性Penta-PdPSe [（P. Li等人，副校长，2102541，（2021）]。基于这一实验发现，我们通过密度泛函理论计算研究了PdPSe单分子膜的结构、力学、电学、光学和热电性质.通过声子色散、分子动力学模拟、结合能等力学性能的测试，证实了penta-PdPSe单分子膜的稳定性。声子谱代表了高频和低频光学分支之间的显著间隙以及在长波长极限中具有二次色散的面外弯曲模式。泊松比表明，penta-PdPSe是一个脆性的单分子层。penda-PdPSe单层是间接半导体，使用PBE（HSE 06）功能具有1.40（2.07）eV的带隙。光学性质模拟表明，PdPSe能够吸收可见光到紫外光的大范围。谱带排列分析还揭示了PdPSe对于水裂解催化剂应用的相容性。通过结合PdPSe的电和热输运性质，我们表明，在室温下可以实现高PF，从而使PdPSe成为热电应用的候选材料。我们的研究结果揭示了penta-PdPSe单层的强大潜力，广泛的应用，包括光电，水裂解和热电器件的应用。
英文摘要：
Low-symmetry Penta-PdPSe with intrinsic in-plane anisotropy synthesized successfully [(P. Li et al., Adv. Mater., 2102541, (2021)]. Motivated by this experimental discovery, we investigate the structural, mechanical, electronic, optical and thermoelectric properties of PdPSe monolayer via density functional theory calculations. The phonon dispersion, molecular dynamics simulation, the cohesive energy mechanical properties of the penta-PdPSe monolayer is verified to confirm its stability. The phonon spectrum represents a striking gap between the high-frequency and the low-frequency optical branches and an out-of-plane flexure mode with a quadratic dispersion in the long-wavelength limit. The Poissons ratio indicates that penta-PdPSe is a brittle monolayer. The penda-PdPSe monolayer is an indirect semiconductor with bandgap of 1.40 (2.07) eV using PBE (HSE06) functional. Optical properties simulation suggests that PdPSe is capable of absorbing a substantial range of visible to ultraviolet light. Band alignment analysis also reveals the compatibility of PdPSe for water splitting photocatalysis application. By combining the electrical and thermal transport properties of PdPSe, we show that a high PF is achievable at room temperature, thus making PdPSe a candidate material for thermoelectric application. Our findings reveal the strong potential of penta-PdPSe monolayer for a wide array of applications, including optoelectronic, water splitting and thermoelectric device applications.
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