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author:

Peng, Qiong (Peng, Qiong.) [1] | Xiong, Rui (Xiong, Rui.) [2] | Sa, Baisheng (Sa, Baisheng.) [3] | Zhou, Jian (Zhou, Jian.) [4] | Wen, Cuilian (Wen, Cuilian.) [5] | Wu, Bo (Wu, Bo.) [6] | Anpo, Masakazu (Anpo, Masakazu.) [7] | Sun, Zhimei (Sun, Zhimei.) [8]

Indexed by:

EI

Abstract:

Strongly suppressed recombination of electron-hole pairs, unexpectedly high carrier mobility, and anomalous optical response were found in an atomically thin indium selenide (InSe) photocatalyst. In this study, we unraveled the photocatalytic potential of two-dimensional (2D) InSe-family group-III monochalcogenide MX (M = Ga and In and X = S, Se, and Te) monolayers as water splitting hydrogen production photocatalysts on the basis of density functional theory. Our results not only highlight the high electron mobility and small exciton binding energy of 2D InSe, but also demonstrate the energy evolution of the adsorption and decomposition of water molecules as well as the hydrogen production process at the 2D InSe surface. The excellent stability of the MX monolayers was confirmed using lattice dynamical calculations as well as the ab initio molecular dynamics simulations in vacuum and aqueous environments. Moreover, distinguished optical absorption performance of the MX monolayers resulted in effective sunlight energy conversion as high as 1.20%, 6.40%, and 3.22% for the InSe, InTe, and GaTe monolayers, respectively. © The Royal Society of Chemistry 2017.

Keyword:

Binding energy Calculations Computation theory Density functional theory Energy conversion Excitons Gallium compounds Group theory Hole mobility Hydrogen production Light absorption Molecular dynamics Molecules Monolayers Selenium compounds Semiconductor quantum wells Tellurium compounds

Community:

  • [ 1 ] [Peng, Qiong]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 2 ] [Xiong, Rui]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 3 ] [Sa, Baisheng]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 4 ] [Sa, Baisheng]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing; 100191, China
  • [ 5 ] [Zhou, Jian]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing; 100191, China
  • [ 6 ] [Wen, Cuilian]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 7 ] [Wu, Bo]Multiscale Computational Materials Facility, College of Materials Science and Engineering, Fuzhou University, Key Laboratory of Eco-materials Advanced Technology (Fuzhou University), Fujian Province University, Fuzhou; 350100, China
  • [ 8 ] [Anpo, Masakazu]Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, Sakai; Osaka, Japan
  • [ 9 ] [Sun, Zhimei]School of Materials Science and Engineering, Center for Integrated Computational Materials Engineering, International Research Institute for Multidisciplinary Science, Beihang University, Beijing; 100191, China

Reprint 's Address:

  • [sa, baisheng]multiscale computational materials facility, college of materials science and engineering, fuzhou university, key laboratory of eco-materials advanced technology (fuzhou university), fujian province university, fuzhou; 350100, china;;[sa, baisheng]school of materials science and engineering, center for integrated computational materials engineering, international research institute for multidisciplinary science, beihang university, beijing; 100191, china

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Source :

Catalysis Science and Technology

ISSN: 2044-4753

Year: 2017

Issue: 13

Volume: 7

Page: 2744-2752

5 . 3 6 5

JCR@2017

4 . 4 0 0

JCR@2023

ESI HC Threshold:226

JCR Journal Grade:1

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 127

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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