A Janus MoSSe monolayer: a potential wide solar-spectrum water-splitting photocatalyst with a low carrier recombination rate†,Journal of Materials Chemistry A

当前位置： X-MOL 学术 › J. Mater. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

A Janus MoSSe monolayer: a potential wide solar-spectrum water-splitting photocatalyst with a low carrier recombination rate†
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2018-01-03 00:00:00 , DOI: 10.1039/c7ta10015a
Xiangchao Ma _{1,

2,

3,

4} , Xin Wu _{1,

2,

3,

4} , Haoda Wang _{2,

3,

4,

5} , Yucheng Wang _{1,

2,

3,

4}

Affiliation

For realizing efficient solar to hydrogen energy conversion based on photocatalytic technology, it is important to explore a photocatalyst with wide-range solar absorption and high electron–hole separation efficiency. With a built-in electric field, the recently synthesized Janus MoSSe is intrinsically beneficial for promoting the separation of photo-generated electrons and holes. Thus in this work, we examine the possibility of MoSSe as an efficient water-splitting photocatalyst and the effects of isotropic and uniaxial strains by the first-principles calculations. It is interesting to find that MoSSe exhibits pronounced visible-light absorption efficiency, proper valence and conduction band positions for initializing the redox reactions of H₂O, and high carrier mobilities. Moreover, the band gap of MoSSe is decreased and the direct–indirect band gap transition occurs upon tensile strain, which can not only extend the light absorption range, but also reduce the recombination of photo-generated carriers. Furthermore, H₂O molecules adsorb more strongly on the MoSSe monolayer surface than on the MoS₂ surface, which is also beneficial for the surface water-splitting reactions. These insights provide eloquent evidence that the Janus MoSSe monolayer is potentially an efficient and wide solar-spectrum water-splitting photocatalyst.

中文翻译：

Janus MoSSe单层：潜在的宽广的太阳光谱水分解光催化剂，载流子复合率低†

为了实现基于光催化技术的高效太阳能到氢能的转化，重要的是探索一种具有宽范围太阳吸收和高电子-空穴分离效率的光催化剂。借助内置电场，最近合成的Janus MoSSe本质上有利于促进光生电子和空穴的分离。因此，在这项工作中，我们通过第一性原理计算来检验MoSSe作为有效的水分解光催化剂的可能性以及各向同性和单轴应变的影响。有趣的是，MoSSe表现出显着的可见光吸收效率，适当的化合价和能带，用于初始化H ₂的氧化还原反应O，以及高机动性。此外，MoSSe的带隙减小，并且在拉伸应变时发生直接-间接带隙跃迁，这不仅可以扩展光吸收范围，而且可以减少光生载流子的重组。此外，H ₂ O分子在MoSSe单层表面上的吸附比在MoS ₂表面上的吸附更强，这也有利于表面水分解反应。这些见解提供了有力的证据，表明Janus MoSSe单层膜可能是一种高效且广泛的太阳光谱水分解光催化剂。

更新日期：2018-01-03

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11