Santosh R, Kumar V
Department of Electronics Engineering, Indian Institute of Technology (Indian School of Mines), Dhanbad, 826004, India.
J Mol Model. 2019 Sep 3;25(9):296. doi: 10.1007/s00894-019-4187-0.
The structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene (J-GN) have been studied using first-principle DFT calculations. The band structure and density of states have been discussed. The values of 16 parameters have been calculated for the most stable chair (C) structure of hydrochlorinated J-GN. Out of sixteen, 12 parameters such as static dielectric constant ε(0), refractive index n(0), birefringence Δn(0), threshold conductivity σ(ω), plasmon energy (ћω), binding energy (E), cohesive energy (E), enthalpy (E), entropy (S), free energy (F), heat capacity (C), and Debye temperature (Θ) have been calculated for the first time. The structural and electronic properties have also been studied at 0-GPa, 25-GPa, 35-GPa, 50-GPa, 90-GPa, 100-GPa, 150-GPa, 200-GPa, and 220-GPa external pressures. The hydrochlorinated J-GN shows the direct band gap behavior up to 35 GPa and becomes indirect band gap after 35 GPa. Further, it shows a stable structure up to 90 GPa and becomes unstable at 100-GPa external pressure. The calculated values of all parameters agree well with the available reported values of some parameters at 0 GPa.
采用第一性原理密度泛函理论（DFT）计算研究了氯化双面石墨烯（J-GN）的结构、电子、光学和热力学性质。讨论了能带结构和态密度。计算了氯化J-GN最稳定椅式（C）结构的16个参数值。其中，首次计算了12个参数，如静态介电常数ε(0)、折射率n(0)、双折射Δn(0)、阈值电导率σ(ω)、等离子体能量(ћω)、结合能(E)、内聚能(E)、焓(E)、熵(S)、自由能(F)、热容(C)和德拜温度(Θ)。还研究了在0 GPa、25 GPa、35 GPa、50 GPa、90 GPa、100 GPa、150 GPa、200 GPa和220 GPa外部压力下的结构和电子性质。氯化J-GN在35 GPa以下表现出直接带隙行为，在35 GPa以上变为间接带隙。此外，它在90 GPa以下显示出稳定结构，在100 GPa外部压力下变得不稳定。所有参数的计算值与0 GPa时一些参数的现有报道值吻合良好。
