The effect of strain on the structural and dynamical stability of hydrogenated penta-C2Ge: a density functional theory study

We have studied the effect of uniaxial and biaxial strain on the structural and dynamical stability of fully hydrogenated penta-C2Ge which is a hypothetical two-dimensional system. In both cases, it is found that 2H-penta-C2Ge-2H is stable for a wide range of applied stress. The ultimate tensile str...

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Published in:Journal of physics. D, Applied physics Applied physics, 2020-08, Vol.53 (33)
Main Authors: Quijano-Briones, J J, Fernández-Escamilla, H N, Guerrero-Sánchez, J, Martínez-Guerra, E, Takeuchi, Noboru
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penta-C
strain
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container_title Journal of physics. D, Applied physics
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Fernández-Escamilla, H N
Guerrero-Sánchez, J
Martínez-Guerra, E
Takeuchi, Noboru
description We have studied the effect of uniaxial and biaxial strain on the structural and dynamical stability of fully hydrogenated penta-C2Ge which is a hypothetical two-dimensional system. In both cases, it is found that 2H-penta-C2Ge-2H is stable for a wide range of applied stress. The ultimate tensile strain is different for uniaxial and biaxial strain, being 4% larger for the uniaxial case. This result is expected, since in the case of biaxial strain the system has larger distortions. For the stable configurations, all phonon dispersions curves are positive. For uniaxial strain, the band gap remains almost unchanged, whereas in the biaxial case, the band gap has a variation of ∼0.25 eV. Therefore, both systems have a large range of operation with a quasi-direct band gap, making them of potential interest to be used in new generation van der Waals heterostructures with applications in the electronics and optoelectronics industries.
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penta-C
strain
title The effect of strain on the structural and dynamical stability of hydrogenated penta-C2Ge: a density functional theory study
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