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Hydrogenation effects on the thermal and magnetic properties of mono- and bilayer graphene
Carbon Letters ( IF 5.5 ) Pub Date : 2021-03-05 , DOI: 10.1007/s42823-021-00227-4
Shahdokht Sohrabi Sani , Hamze Mousavi , Samira Jalilvand , Moein Asshabi

In the present study, the nearest-neighbor tight-binding model has been employed to calculate the density of states (DOS), electronic heat capacity (EHC), and Pauli magnetic susceptibility (PMS) of hydrogenated systems, namely monolayer graphone and graphane, bilayer graphone–graphene, and bilayer graphane–graphene. Then, the results have been compared with that of monolayer and simple bilayer graphene. It was found that the behaviors of hydrogenated systems differ from those of monolayer and bilayer graphene near the Fermi Level. Also, monolayer graphone and bilayer graphone–graphene exhibit a high peak near the Fermi level. Graphane monolayer, on the other hand, has no states around the Fermi level. Furthermore, bilayer graphane–graphone, similar to graphene, is a semimetal. Also, Schottky anomaly peaks in the EHC curves and crossovers in the PMS curves can be observed, which have divided the domain into two regions of low and high temperature. Compared to hydrogenated systems, the Schottky anomaly in graphene monolayer and bilayer graphene occurred at lower temperatures, while the PMS of monolayer graphone and bilayer graphone–graphene were faster than other systems in reaching the crossover. From the theoretical standpoint, these phenomena are due to the proportional relation of the PMS and EHC with the DOS.



中文翻译:

加氢对单层和双层石墨烯热和磁性能的影响

在本研究中,已采用最近邻紧密结合模型来计算氢化体系即单层石墨烯和石墨烷的态密度(DOS),电子热容(EHC)和保利磁化率(PMS),双层石墨烯–石墨烯和双层石墨烯–石墨烯。然后,将结果与单层和简单双层石墨烯的结果进行了比较。发现氢化系统的行为与费米能级附近的单层和双层石墨烯的行为不同。同样,单层石墨烯和双层石墨烯-石墨烯在费米能级附近显示出一个高峰值。另一方面,石墨烷单层在费米能级附近没有任何状态。此外,类似于石墨烯的双层石墨烯–石墨烯是一种半金属。还,可以观察到EHC曲线中的肖特基异常峰和PMS曲线中的交叉点,这些峰将畴分为低温和高温两个区域。与氢化系统相比,石墨烯单层和双层石墨烯的肖特基异常发生在较低的温度下,而单层石墨烯和双层石墨烯-石墨烯的PMS在达到交叉点时比其他系统更快。从理论上讲,这些现象是由于PMS和EHC与DOS的比例关系引起的。而单层石墨烯和双层石墨烯-石墨烯的PMS在到达交叉点时比其他系统快。从理论上讲,这些现象是由于PMS和EHC与DOS的比例关系引起的。而单层石墨烯和双层石墨烯-石墨烯的PMS在到达交叉点时比其他系统快。从理论上讲,这些现象是由于PMS和EHC与DOS的比例关系引起的。

更新日期:2021-03-05
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