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Ab Initio Modeling of the Electronic and Energy Structure and Opening the Band Gap of a 4 p -Element-Doped Graphene Monolayer
Russian Microelectronics Pub Date : 2020-09-24 , DOI: 10.1134/s1063739720050030
M. M. Asadov , S. S. Guseinova , V. F. Lukichev

Abstract

In this paper, we study the electronic and band structure of 4p-elements (M = Ge, Si)-doped graphene nanosheets with vacancies by the density functional theory method. The adsorption energy of the doping atoms and the relative stability of doped graphene monolayers are estimated. An antiferromagnetic ordering is discovered in these graphene-based systems. Based on the analysis of the electronic populations of atomic orbitals according to Mulliken, the states’ densities in graphene systems are calculated. The equilibrium parameters of the electronic structure of graphene nanosheets are obtained. The regularities of changes in the electronic structure of the valence band and the induction of an energy gap in M-doped graphene monolayers containing vacancies are studied. The features of the electronic structure near the Fermi level, as well as the role of the structural effect in opening the energy gap in graphene–M systems, are discussed. Doping with 4p elements opens the energy gap in graphene–Ge(Si) systems. The local magnetic moments for antiferromagnetic ordering are estimated on carbon atoms of graphene nanosheets including Ge(Si). The calculated values ​​of the local magnetic moments on carbon atoms in graphene–M (Ge, Si) systems are comparable with each other.



中文翻译:

电子和能量结构的从头算建模,并打开4 p元素掺杂石墨烯单层的带隙

摘要

本文研究4 p的电子和能带结构密度泛函理论方法研究具有空位的掺杂元素(M = Ge,Si)的石墨烯纳米片。估算了掺杂原子的吸附能和掺杂石墨烯单层的相对稳定性。在这些基于石墨烯的系统中发现了反铁磁有序。在根据Mulliken分析原子轨道的电子种群的基础上,计算出了石墨烯系统中的态密度。获得了石墨烯纳米片电子结构的平衡参数。研究了含空位的M掺杂石墨烯单层中价带电子结构变化的规律以及能隙的诱导。费米能级附近的电子结构的特征 讨论了结构效应在打开石墨烯-M系统能隙中的作用。掺杂4p元素打开了石墨烯-Ge(Si)系统中的能隙。在包括Ge(Si)的石墨烯纳米片的碳原子上估计反铁磁有序的局部磁矩。石墨烯-M(Ge,Si)系统中碳原子上的局部磁矩的计算值彼此可比。

更新日期:2020-09-25
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