Palma-Chilla L, Lazzús Juan A, Flores J C
Departamento de Física, Universidad de La Serena, Casilla 554, La Serena 1700000, Chile.
Instituto de Investigación Multidisciplinario en Ciencias y Tecnología, Universidad de La Serena, Casilla 554, La Serena 1700000, Chile.
Entropy (Basel). 2024 Sep 10;26(9):771. doi: 10.3390/e26090771.
This study explores the thermodynamic properties of doped graphene using an adapted electronic spectrum. We employed the one-electron tight-binding model to describe the hexagonal lattice structure. The dispersion relation for graphene is expressed in terms of the hopping energies using a compositional parameter that characterizes the different dopant atoms in the lattice. The focus of the investigation is on the impact of the compositions, specifically the presence of dopant atoms, on the energy spectrum, entropy, temperature, and specific heat of graphene. The numerical and analytical results reveal distinct thermodynamic behaviors influenced by the dopant composition, including topological transitions, inflection points in entropy, and specific heat divergences. In addition, the use of Boltzmann entropy and the revision of Nernst's theorem for doped graphene are introduced as novel aspects.
本研究利用适配的电子光谱探索掺杂石墨烯的热力学性质。我们采用单电子紧束缚模型来描述六边形晶格结构。石墨烯的色散关系通过一个表征晶格中不同掺杂原子的组成参数，以跳跃能的形式表示。研究重点在于组成，特别是掺杂原子的存在，对石墨烯的能谱、熵、温度和比热的影响。数值和分析结果揭示了受掺杂组成影响的不同热力学行为，包括拓扑转变、熵的拐点和比热发散。此外，还引入了玻尔兹曼熵的应用以及对掺杂石墨烯能斯特定理的修正作为新的方面。
