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Structural, stability, electronic, optical and thermodynamic properties of hydrogenated germanene using first-principle calculations
Materials Science and Engineering: B ( IF 3.6 ) Pub Date : 2020-06-04 , DOI: 10.1016/j.mseb.2020.114584
R. Santosh , Anita Sinha , V. Kumar

First-principle calculations are performed to study the structural, electronic, optical and thermodynamic properties of hydrogenated germanene (germanane) for most stable chair (C-), boat (B-) and tricycle (T-) structures. The band structure is studied under different hydrostatic pressures. The germanane shows metallic behavior at 30 GPa, 25 GPa and 12 GPa external pressures, respectively, for C-, B- and T-configurations. The calculated binding energy shows that germanane becomes unstable at 30 GPa, 25 GPa and 6 GPa for C-, B- and T-conformers, respectively. The thermodynamic properties of germanane are calculated in the temperature range of 5–1000 K and compared with germanene. The optical parameters such as dielectric constant, refractive index, birefringence, and plasmon energies (ħωp) have been calculated for the first time. The calculated values are in good agreement with the experimental and reported values.



中文翻译:

使用第一性原理计算的氢化锗烯的结构,稳定性,电子,光学和热力学性质

进行第一性原理计算,以研究最稳定的椅子(C-),船形(B-)和三轮车(T-)结构的氢化锗烯(锗烷)的结构,电子,光学和热力学性质。研究了在不同静水压力下的能带结构。对于C-,B-和T-构型,锗烷分别在30 GPa,25 GPa和12 GPa的外部压力下表现出金属性能。计算的结合能表明,对于C-,B-和T-构象异构体,锗烷在30 GPa,25 GPa和6 GPa时变得不稳定。在5–1000 K的温度范围内计算出锗烷的热力学性质,并将其与锗烯进行比较。光学参数,例如介电常数,折射率,双折射和等离激元能量(Hω p)已经被计算出的第一次。计算值与实验值和报告值非常吻合。

更新日期:2020-06-04
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