Single-Layer GaInSe3: Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations

Author:

Liu Li-Li12,Tang Ru-Fei1,Li De-Fen1,Tang Ming-Xia1,Mu Bing-Zhong1,Hu Zheng-Quan3,Wang Shi-Fa3,Wen Yu-Feng4,Wu Xiao-Zhi2

Affiliation:

1. College of Teacher Education, Chongqing Three Gorges University, Chongqing 404100, China

2. Institute for Structure and Function, Chongqing University, Chongqing 401331, China

3. College of Electronic and Information Engineering, Chongqing Three Gorges University, Chongqing 404100, China

4. School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, China

Abstract

Hydrogen energy from solar water-splitting is known as an ideal method with which to address the energy crisis and global environmental pollution. Herein, the first-principles calculations are carried out to study the photocatalytic water-splitting performance of single-layer GaInSe3 under biaxial strains from −2% to +2%. Calculations reveal that single-layer GaInSe3 under various biaxial strains has electronic bandgaps ranging from 1.11 to 1.28 eV under biaxial strain from −2% to +2%, as well as a completely separated valence band maximum and conduction band minimum. Meanwhile, the appropriate band edges for water-splitting and visible optical absorption up to ~3 × 105 cm−1 are obtained under biaxial strains from −2% to 0%. More impressively, the solar conversion efficiency of single-layer GaInSe3 under biaxial strains from −2% to 0% reaches over 30%. The OER of unstrained single-layer GaInSe3 can proceed without co-catalysts. These demonstrate that single-layer GaInSe3 is a viable material for solar water-splitting.

Funder

National Natural Science Foundation of China

Science and Technology Research Program of Chongqing Municipal Education Commission

Publisher

MDPI AG

Subject

Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science

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