The optical absorption properties of the two-dimensional (2D) MoSi2N4 monolayer is often a focus of research. By semi doping Cr and W at M sites, the influence of M-site atoms on the optical absorption properties of MA2Z4 series materials was investigated. The results show that the atomic layer spacing of 2D materials has some changes after the semi doping of the Cr and W elements, but the entire crystal structure is not significantly different. The semi doping of Cr atoms makes the MoSi2N4 monolayer have an additional absorption peak, the highest absorption peak of the Mo0.5Cr0.5Si2N4 monolayer has a large red shift corresponding to the wavelength, and the width of the absorption peak is also greatly improved. The semi doping of W element results in a red shift of the strongest absorption peak and an increase of the maximum absorption intensity of the Mo0.5W0.5Si2N4 monolayer.

中文翻译：

---

分别半掺杂Cr和W的二维MoSi2N4层状材料的激发态计算

二维（2D）MoSi2N4 单层的光吸收特性通常是研究的焦点。通过在M位半掺杂Cr和W，研究了M位原子对MA2Z4系列材料光吸收性能的影响。结果表明，Cr、W元素半掺杂后，二维材料的原子层间距发生了一些变化，但整个晶体结构没有明显变化。Cr原子的半掺杂使得MoSi2N4单层多了一个额外的吸收峰，Mo0.5Cr0.5Si2N4单层的最高吸收峰对应波长有较大的红移，并且吸收峰的宽度也大大提高。