论文标题
CDP的低和室温阶段的第一原理LCAO研究$ _3 $
First-principles LCAO study of the low and room temperature phases of CdPS$_3$
论文作者
论文摘要
在低（R3）和房间（C2/M）温度相中，使用第一原理计算在原子轨道方法与杂化元元交换M06函数的周期性线性组合中使用第一原理计算，在低（R3）和房间（C2/M）温度相中研究了散装2D层的Van-der-Waals化合物CDPS3的电子和原子结构。计算结果很好地重现了实验晶体学参数。间接带隙Eg = 3.4 eV对于室温单斜晶C2/m期的值接近实验，而间接带隙EG = 3.3 eV预测低温三角形R3相。在压力范围为0到40 GPA的压力范围内，研究了静水压力对带隙的影响。在这两种情况下，带隙的压力依赖性都经过最大值，但在不同的压力下。在R3阶段，在〜30 GPA时，频带隙达到了〜4 eV的最大值，而在C2/m相中，最大值〜3.6 eV已达到〜8 GPA。
The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination of atomic orbitals method with hybrid meta exchange-correlation M06 functional. The calculation results reproduce well the experimental crystallographic parameters. The value of the indirect band gap Eg=3.4 eV for the room-temperature monoclinic C2/m phase is close to the experimental one, while the indirect band gap Eg=3.3 eV was predicted for the low-temperature trigonal R3 phase. The effect of hydrostatic pressure on the band gap in both phases was studied in the pressure range from 0 to 40 GPa. In both cases, the pressure dependence of the band gap passes through a maximum, but at different pressures. In the R3 phase, the band gap reaches its maximum value of ~4 eV at ~30 GPa, whereas in the C2/m phase, the maximum value of ~3.6 eV is reached already at ~8 GPa.
