Two-dimensional few-layer group-III metal monochalcogenides as effective photocatalysts for overall water splitting in the visible range

2018 ◽  
Vol 6 (45) ◽  
pp. 22768-22777 ◽  
Author(s):  
Yu Cui ◽  
Lei Peng ◽  
Liping Sun ◽  
Qi Qian ◽  
Yucheng Huang
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Visible Range ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Group Iii ◽  
Overall Water Splitting ◽  
Photocatalytic Performances

Using first-principles calculations, the photocatalytic performances of two dimensional (2D) few-layer group-III metal monochalcogenides MXs (M = Ga, In; X= S, Se) towards overall water splitting reaction are systematically investigated.

Two-dimensional penta-SiAs2: a potential metal-free photocatalyst for overall water splitting

2020 ◽  
Vol 8 (34) ◽  
pp. 11980-11987
Author(s):  
Kai Zheng ◽  
Heping Cui ◽  
Houcai Luo ◽  
Jiabing Yu ◽  
Shaogang Wang ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Photocatalytic Performance ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Metal Free ◽  
Overall Water Splitting

We thoroughly investigated the photocatalytic performance of novel 2D penta-SiAs2 as an efficient photocatalyst based on first-principles calculations.

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

Exploring the mechanism of Ta3N5/KTaO3 photocatalyst for overall water splitting by first-principles calculations

2021 ◽  
Vol 56 ◽  
pp. 353-364
Author(s):  
Yanxia Ma ◽  
Yumeng Fo ◽  
Miaomiao Wang ◽  
Xixi Liang ◽  
Hao Dong ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Overall Water Splitting

Two-dimensional GeAs with a visible range band gap

2018 ◽  
Vol 6 (19) ◽  
pp. 9089-9098 ◽  
Author(s):  
Chan Su Jung ◽  
Doyeon Kim ◽  
Seunghwan Cha ◽  
Yoon Myung ◽  
Fazel Shojaei ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Visible Range ◽  
Two Dimensional ◽  
First Principles Calculations

Few layered GeAs nanosheets exhibit a band gap of 2.1 eV, corresponding to that of monolayer predicted from first-principles calculations.

First-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst

2021 ◽  
Author(s):  
Keat Hoe Yeoh ◽  
Khian-Hooi Chew ◽  
Tiem Leong Yoon ◽  
Robin Chang Yee Hui ◽  
Duu Sheng Ong
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Vdw Heterostructure

Based on first-principles calculations, we propose a new two-dimensional (2D) van der Waal (vdW) heterostructure that can be used as a photocatalyst for water splitting. The heterostructure consists of vertically...

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

scholarly journals Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals

2021 ◽  
Vol 5 (1) ◽  
Author(s):  
Ning Zhao ◽  
Udo Schwingenschlögl
Keyword(s):  
First Principles ◽  
Ohmic Contacts ◽  
Electrode Materials ◽  
Electronic Device ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Fermi Level Pinning ◽  
Common Electrode ◽  
Two Sides ◽  
Metallic Electrodes

AbstractUtilizing a two-dimensional material in an electronic device as channel layer inevitably involves the formation of contacts with metallic electrodes. As these contacts can dramatically affect the behavior of the device, we study the electronic properties of monolayer Janus MoSSe in contact with different metallic electrodes by first-principles calculations, focusing on the differences in the characteristics of contacts with the two sides of MoSSe. In particular, we demonstrate that the Fermi level pinning is different for the two sides of MoSSe, with the magnitude resembling that of MoS2 or MoSe2, while both sides can form Ohmic contacts with common electrode materials without any further adaptation, which is an outstanding advantage over MoS2 and MoSe2.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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