Single-Layer GaInSe 3 : Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations.

Autor:	Liu, Li-Li, Tang, Ru-Fei, Li, De-Fen, Tang, Ming-Xia, Mu, Bing-Zhong, Hu, Zheng-Quan, Wang, Shi-Fa, Wen, Yu-Feng, Wu, Xiao-Zhi
Předmět:	CONDUCTION bands VALENCE bands SOLAR energy ENERGY shortages LIGHT absorption PHOTOELECTROCHEMICAL cells HYDROGEN evolution reactions HYDROGEN as fuel
Zdroj:	Molecules; Oct2023, Vol. 28 Issue 19, p6858, 12p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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