Abstract
To enhance the visible light photocatalystic activity of Cu2O(100) surface, we performed first-principles calculations on the structural, electronic and optical properties of a bismuth (Bi)-decorated Cu2O(100) surface (Bi@Cu2O(100)). It is shown that the Bi prefer to be loaded to the hollow sites among four surface oxygen atoms and tend to individual dispersion instead of aggregating on the surface due to the lowest formation energy and larger distance between two Bi atoms at the surface than the Bi clusters; the coverage of around 0.25 monolayer Bi atoms can effectively eliminate the surface states and modify the band edges to satisfy the angular momentum selection rules for light excited transition of electrons, and the loaded Bi atoms contribute to the separation of photogenerated electron-holes. The relative positions between the band edges and the redox potentials are suitable for photocatalytic hydrogen production from the redox water, and moreover, the optical absorption spectrum indicates a positive response of the Bi0.25@Cu2O(100) to visible light, implying that the Bi0.25@Cu2O(100) is a promising visible light photocatalyst.
Highlights
Cuprous oxide (Cu2 O) is a promising candidate as a native p-type oxide semiconductor with a direct band gap of 2.17 eV in the field of gas sensors [1,2,3], solar energy conversion [4,5,6,7] and photocatalysis [8,9,10,11]
We propose a strategy to modify the electronic structure of Cu2 O(100) surface with depositing Bi atoms to investigate whether the surface decoration can improve the photocatalytic performance of Cu2 O(100) surface, after analyzing the electronic structures of the Cu2 O(100) surface
The first-principles calculations based on hybrid density functional theory are performed to investigate the electronic structure of pure and Bi atoms deposited Cu2 O(100) surface
Summary
Cuprous oxide (Cu2 O) is a promising candidate as a native p-type oxide semiconductor with a direct band gap of 2.17 eV in the field of gas sensors [1,2,3], solar energy conversion [4,5,6,7] and photocatalysis [8,9,10,11]. The photocatalytic technology based on semiconductor photocatalyst is considered as an ideal way to solve the energy and environmental problems fundamentally by using solar energy [15,16]. Cu2 O has the advantages of absorption of visible light, proper edge position and good optical stability [20,21]. Perspective and progress on polyhedral Cu2 O nanostructures have received extensive attention [25,29,30] It was reported by Huang et al [31] that the stability of Cu2 O crystal planes follows the order of {100}. We discuss the adsorption structure, adsorption energy, band edge potential and optical properties
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