Concepedia

Effect of van der Waals stacking in CdS monolayer on enhancing the hydrogen production efficiency of SiH monolayer

Francis Opoku, Albert Aniagyei, Osei Akoto, Edward Ebow Kwaansa‐Ansah, Noah Kyame Asare–Donkor, Anthony Apeke Adimado

Materials Advances · 2022 · 24 citations · 71 references

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Concepts

Abstract

The bandgap energy and band alignment of the CdS/SiH vdW heterostructure were modified by applying biaxial strain and an external electric field.

References

71

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

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Effect of the damping function in dispersion corrected density functional theory

Stefan Grimme, Stephan Ehrlich, Lars Goerigk · Journal of Computational Chemistry · 2011 · 27.1K citations

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Hybrid functionals based on a screened Coulomb potential

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics · 2003 · 19.2K citations

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