Ni Xiangxiang
School of Automobile and Traffic Engineering, Guangzhou City University of Technology, Guangzhou, China.
Front Chem. 2024 Oct 1;12:1425698. doi: 10.3389/fchem.2024.1425698. eCollection 2024.
We conducted a first-principles study on the electronic, magnetic, and optical characteristics of non-metallic atoms (B, C, F, H, N, O, P, S, and Si) doped in single-layer carbon germanium (GeC). The findings indicate that the introduction of various non-metallic atoms into the monolayer GeC leads to modifications in its band structure properties. Different non-metallic atoms doped in single-layer GeC will produce both magnetic and non-magnetic properties. B-, H-, N-, and P-doped GeC systems exhibit magnetic properties, while C-, F-, O-, S-, and Si-doped single-layer GeC systems exhibit non-magnetic properties. Different non-metallic-doped single-layer GeC systems will produce semiconductor, semimetallic, and metallic properties. The C-, N-, O-, P-, S-, and Si-doped GeC systems still exhibit semiconductor properties. The H-doped GeC system exhibits semimetallic properties, while the B- and F-doped GeC systems exhibit metallic properties. Other than that, the doping of B, H, N, and P atoms can modulate the magnetism of single-layer GeC. Subsequently, we studied the influence of the doping behavior on the work function, where the work function of the single-layer GeC system doped with P atoms is very small, indicating that its corresponding doping system (P-doped GeC system) can produce a good field emission effect. In the optical spectrum, the doped systems have a certain influence in the far ultraviolet region. Furthermore, our results showed that S- and Si-doped single-layer GeC systems are conducive to photocatalysis compared to the single-layer GeC system.
我们对掺杂在单层碳锗（GeC）中的非金属原子（B、C、F、H、N、O、P、S和Si）的电子、磁性和光学特性进行了第一性原理研究。研究结果表明，将各种非金属原子引入单层GeC会导致其能带结构特性发生改变。掺杂在单层GeC中的不同非金属原子会产生磁性和非磁性特性。B、H、N和P掺杂的GeC系统表现出磁性，而C、F、O、S和Si掺杂的单层GeC系统表现出非磁性特性。不同的非金属掺杂单层GeC系统会产生半导体、半金属和金属特性。C、N、O、P、S和Si掺杂的GeC系统仍表现出半导体特性。H掺杂的GeC系统表现出半金属特性，而B和F掺杂的GeC系统表现出金属特性。除此之外，B、H、N和P原子的掺杂可以调节单层GeC的磁性。随后，我们研究了掺杂行为对功函数的影响，其中掺杂P原子的单层GeC系统的功函数非常小，这表明其相应的掺杂系统（P掺杂的GeC系统）可以产生良好的场发射效应。在光谱中，掺杂系统在远紫外区域有一定影响。此外，我们的结果表明，与单层GeC系统相比，S和Si掺杂的单层GeC系统有利于光催化。
