TY - JOUR
T1 - Rational Design of ZnO/Sc2CF2 Heterostructure with Tunable Electronic Structure for Water Splitting
T2 - A First-Principles Study
AU - Tang, Yong
AU - Lu, Yidan
AU - Ma, Benyuan
AU - Song, Jun
AU - Bai, Liuyang
AU - Wang, Yinling
AU - Chen, Yuanyuan
AU - Liu, Meiping
N1 - Publisher Copyright:
© 2024 by the authors.
PY - 2024/10
Y1 - 2024/10
N2 - Heterostructures are highly promising photocatalyst candidates for water splitting due to their advanced properties than those of pristine components. The ZnO/Sc2CF2 heterostructure was designed in this work, and its electronic structure was investigated to explore its potential for water splitting. The assessments of binding energy, phonon spectrum, ab initio molecular dynamics, and elastic constants provide strong evidence for its stability. The ZnO/Sc2CF2 heterostructure has an indirect band gap of 1.93 eV with a type-Ⅰ band alignment. The electronic structure can be modified with strain, leading to a transition in band alignment from type-Ⅰ to type-Ⅱ. The heterostructure is suitable for water splitting since its VBM and CBM stride over the redox potential. The energy barrier and built-in electric field, resulting from the charge transfer, facilitate the spatial separation of photogenerated carriers, enhancing their utilization efficiency for redox processes. The photogenerated carriers in the heterostructures with lattice compression greater than 6% follow the direct-Z transfer mechanism. The ZnO/Sc2CF2 heterostructure is confirmed with high photocatalytic activity by a Gibbs free energy change of HER, which is 0.89 eV and decreases to −0.52 eV under an 8% compressive strain. The heterostructure exhibits a remarkable enhancement in both absorption range and intensity, which can be further improved with strains. All these findings suggest that the ZnO/Sc2CF2 heterostructure is an appreciated catalyst for efficient photocatalytic water splitting.
AB - Heterostructures are highly promising photocatalyst candidates for water splitting due to their advanced properties than those of pristine components. The ZnO/Sc2CF2 heterostructure was designed in this work, and its electronic structure was investigated to explore its potential for water splitting. The assessments of binding energy, phonon spectrum, ab initio molecular dynamics, and elastic constants provide strong evidence for its stability. The ZnO/Sc2CF2 heterostructure has an indirect band gap of 1.93 eV with a type-Ⅰ band alignment. The electronic structure can be modified with strain, leading to a transition in band alignment from type-Ⅰ to type-Ⅱ. The heterostructure is suitable for water splitting since its VBM and CBM stride over the redox potential. The energy barrier and built-in electric field, resulting from the charge transfer, facilitate the spatial separation of photogenerated carriers, enhancing their utilization efficiency for redox processes. The photogenerated carriers in the heterostructures with lattice compression greater than 6% follow the direct-Z transfer mechanism. The ZnO/Sc2CF2 heterostructure is confirmed with high photocatalytic activity by a Gibbs free energy change of HER, which is 0.89 eV and decreases to −0.52 eV under an 8% compressive strain. The heterostructure exhibits a remarkable enhancement in both absorption range and intensity, which can be further improved with strains. All these findings suggest that the ZnO/Sc2CF2 heterostructure is an appreciated catalyst for efficient photocatalytic water splitting.
KW - ZnO/ScCF heterostructure
KW - band alignment
KW - electronic structure
KW - photocatalytic water splitting
KW - strain
UR - http://www.scopus.com/inward/record.url?scp=85206522481&partnerID=8YFLogxK
U2 - 10.3390/molecules29194638
DO - 10.3390/molecules29194638
M3 - Article
C2 - 39407568
AN - SCOPUS:85206522481
SN - 1420-3049
VL - 29
JO - Molecules
JF - Molecules
IS - 19
M1 - 4638
ER -