Photocatalytic Application of Two-dimensional Materials-based Heterostructure Based on Molybdenum and Tungsten Disulfides and Gallium Nitride: A Density-Functional Theory Study

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

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Two-dimensional Hf2CO2/GaN van der Waals heterostructure for overall water splitting: a density functional theory study

Journal of Materials Science Materials in Electronics ◽

10.1007/s10854-021-06454-9 ◽

2021 ◽

Author(s):

Minghui Zhang ◽

Ruihao Si ◽

Xiaoyi Wu ◽

Yao Dong ◽

Kun Fu ◽

...

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

Density Functional ◽

Van Der Waals ◽

Two Dimensional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Overall Water Splitting ◽

Van Der Waals Heterostructure

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A Density Functional Theory Study of the Two-Dimensional Bis(iminothiolato)metal Monolayers as Efficient Electrocatalysts for Oxygen Reduction Reaction

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b11890 ◽

2020 ◽

Vol 124 (14) ◽

pp. 7803-7811 ◽

Cited By ~ 1

Author(s):

Guanru Xing ◽

Lin Cheng ◽

Kai Li ◽

Yan Gao ◽

Hao Tang ◽

...

Keyword(s):

Density Functional Theory ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Two Dimensional ◽

Density Functional Theory Study ◽

Functional Theory

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Sedimentation of a two-dimensional colloidal mixture exhibiting liquid-liquid and gas-liquid phase separation: A dynamical density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.4823768 ◽

2013 ◽

Vol 139 (14) ◽

pp. 144901 ◽

Cited By ~ 11

Author(s):

Alexandr Malijevský ◽

Andrew J. Archer

Keyword(s):

Density Functional Theory ◽

Phase Separation ◽

Liquid Phase ◽

Density Functional ◽

Liquid Phase Separation ◽

Two Dimensional ◽

Density Functional Theory Study ◽

Functional Theory

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Photovoltaic Properties of Two-Dimensional (CH3NH3)2Pb(SCN)2I2 Perovskite: A Combined Experimental and Density Functional Theory Study

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.6b00248 ◽

2016 ◽

Vol 7 (7) ◽

pp. 1213-1218 ◽

Cited By ~ 91

Author(s):

Zewen Xiao ◽

Weiwei Meng ◽

Bayrammurad Saparov ◽

Hsin-Sheng Duan ◽

Changlei Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Two Dimensional ◽

Density Functional Theory Study ◽

Photovoltaic Properties ◽

Functional Theory

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Defect properties of the two-dimensional (CH3NH3)2Pb(SCN)2I2 perovskite: a density-functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05302e ◽

2016 ◽

Vol 18 (37) ◽

pp. 25786-25790 ◽

Cited By ~ 18

Author(s):

Zewen Xiao ◽

Weiwei Meng ◽

Jianbo Wang ◽

Yanfa Yan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Photovoltaic Performance ◽

Two Dimensional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Shallow Defect ◽

P Type

To optimize the photovoltaic performance, the 2D (CH3NH3)2Pb(SCN)2I2 perovskite absorber layers should be synthesized under Pb-poor and I-rich conditions so that the dominant defects are VPb, which create shallow defect transition levels and making the absorber layers intrinsically p-type.

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