Concepedia

Efficient band structure tuning, charge separation, and visible-light response in ZrS<sub>2</sub>-based van der Waals heterostructures

Xirui Zhang, Zhaoshun Meng, Yunhui Wang, Qi Shi, Yuzhen Liu, Haiping Wu, Kaiming Deng, Hongyang Liu, Ruifeng Lu

Energy & Environmental Science · 2015 · 193 citations · 63 references

DOI

Concepts

Abstract

Bilayer ZrS<sub>2</sub>-based vdW heterostructures are proposed as efficient photocatalysts for water splitting under visible light.

References

63

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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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

Stefan Grimme · Journal of Computational Chemistry · 2006 · 30.8K citations

, , +17

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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