论文标题
理论上提出了另一种二维PENTA-PDPSE的稳定多晶型物
Theoretically proposed another stable polymorph of two-dimensional penta-PdPSe
论文作者
论文摘要
由于这种结构的预期外来特性，包括最近的$α$相位和$β$ penta $β$ phase a penta $相位，基于第一原则的计算，包括最近的$α$相位和$β$ phase a pentable，新的和稳定的2D PENTA材料的理论发现刺激了技术的进步。受理论上提出的PENTA-NIPS与Penta-PDPSE的实验合成（$α$相）之间的相似性的启发，我们在此准备了PENTA-PENTA-PDPSE作为PENTA-2D材料的新成员。综合分析表明，$β$ phase Penta-PDPSE在热力学，机械上和热稳定上是类似于NIPS类似物的。已经发现，$β$ penta-pdpse是一个宽带隙半导体，间接带隙为1.58 eV，对于$α$ phase的2.15 eV明显低于2.15 eV。此外，PENTA-PDPSE的两个多晶型物是一种柔软的材料，其2D Young的模量为$ e_a $ = 151 nm $^ - $^ - 1 $和$ e_b $ = 123 nm $^ - $β$相位，与$ e_a $ = 155 nm $ = 155 nm $^ - 1 $^ - 1 $^ - 1 $^ - $ e_b $ $ $ $ = 113 nm $ = 113 nm for for $β$相位。计算出的吸附系数表明，$β$ phase penta-pdpse对于电子和光学纳米涂片是可以接受的。
The theoretical discovery of new and stable 2D penta materials has stimulated the technological advancement due to the anticipated exotic properties of such structure, including the recent $α$ phase and $β$ phase of penta-NiPS based on first-principles calculations. Inspired by the similarity between the theoretically proposed penta-NiPS and the experimentally synthesized ($α$ phase) of penta-PdPSe, we preposed herein the $β$ phase penta-PdPSe as a new member of the penta-2D materials. Comprehensive analysis indicated that the $β$ phase penta-PdPSe is thermodynamically, dynamically, mechanically, and thermally stable, similar to the NiPS analog. It was found that $β$ penta-PdPSe is a wide band gap semiconductor with an indirect band gap of 1.58 eV, significantly lower than 2.15 eV for the $α$ phase. Moreover, the two polymorphs of penta-PdPSe are a soft material with 2D Young's modulus of $E_a$ = 151 Nm$^-1$ and $E_b$ = 123 Nm$^-1$ for the $β$ phase, to be compared with $E_a$ = 155 Nm$^-1$ and $E_b$ = 113 Nm$^-1$ for the $α$ phase. The calculated adsorption coefficient shows that $β$ phase penta-PdPSe is acceptable for electronic and optical nanodevice.
