Abstract
Ab-initio simulation of hydrogenated graphene properties was performed. At present, graphene is considered one of the most promising materials for the formation of new semiconductor devices with good characteristics. Graphene has been the subject of many recent investigations due to its peculiar transport, mechanical and others properties [1]. The chemical modification of graphene named as graphane has recently entered the investigation as a possible candidate to solve problems connected with the lack of a graphene bandgap. Graphane is a compound material consisting of two-dimensional graphene bonded by some atoms of hydrogen. The investigation shows that graphane has the three valley Г-М-K band structure with the Г valley, which has the smallest energy gap between the conductivity zone and the valence zone. The calculation of relative electron masses and non-parabolic coefficients in Г, М and K valleys was performed. Based on the obtained characteristics, it is possible to implement a statistical multi-particle Monte Carlo method to determine the characteristics of electron transfer in heterostructure semiconductor devices. A research on modified graphene structures is important for fundamental science and technological applications in high-speed transistor structures operating in the microwave and very high frequency ranges.
Highlights
A new promising material, graphene, which is a two-dimensional allotropic modification of carbon atoms, has attracted a lot of attention from scientists and researchers
The lack of a gap in the zone diagram can be solved by developing modified graphene structures by adding a number of atoms, such as hydrogen, fluorine and so on
Method and peculiarities of a simulation of hydrogenated graphene properties Ab-initio calculations have been performed by means of the Quantum Espresso [4] code, using the Perdew-Burke-Ernzerhof (PBE) parametrization of the generalized gradient approximation (GGA)
Summary
A new promising material, graphene, which is a two-dimensional allotropic modification of carbon atoms, has attracted a lot of attention from scientists and researchers. A comparison of the modelling results shown in Fig. 4 and 5 allows to estimate the exchangecorrelation potential Vxc. Effective electron masses for graphane of C2H1 and C2H2 have been calculated taking into account the value of the energy gap between the conduction and valence bands for the Г-M-K valleys [5]. The calculation of the non-parabolic coefficients for C2H1 and C2H2 materials for the Г-valley gave the values of 0,0958 eV–1 and 0,0521 eV–1, respectively
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