Designing a strain-tunable hydrogenated GeCH/Janus HfSO van der Waals heterostructure for solar-energy conversion.
10 affiliations
- 1Faculty of Fundamental Sciences, Hanoi University of Industry 298 Cau Dien Hanoi 100000 Vietnam [email protected].
- 2Center for Environmental Intelligence, VinUniversity Hanoi 100000 Vietnam.
- 3School of Chemistry, Monash University Melbourne Victoria 3800 Australia.
- 4Division of Physics, School of Education, Dong Thap University Cao Lanh 870000 Vietnam.
- 5Institute of Research and Development, Duy Tan University Da Nang 550000 Vietnam [email protected].
- 6Faculty of Natural Sciences, Duy Tan University Da Nang 550000 Vietnam.
- 7Faculty of Mechanical Engineering, Le Quy Don Technical University Hanoi 100000 Vietnam.
- 8New Industry Creation Hatchery Center (NICHe), Tohoku University Sendai 980-8579 Japan.
- 9Department of Centre for Inter Disciplinary Research, SRM University-AP Amaravati 522240 Andhra Pradesh India.
- 10College of Engineering and Computer Science, VinUniversity Hanoi 100000 Vietnam [email protected].
Abstract
The rational integration of complementary two-dimensional (2D) semiconductors into van der Waals (vdW) heterostructures provides an effective route for engineering interfacial electronic and optoelectronic properties. Herein, we systematically investigate the GeCH/HfSO vdW heterostructure by first-principles calculations, with particular emphasis on the roles of interfacial stacking, Janus polarization, and biaxial strain. The optimized heterostructure exhibits weak vdW interlayer coupling, together with dynamical and thermal stability. The electronic structure reveals a type-II band alignment, with the valence-band maximum predominantly localized on GeCH and the conduction-band minimum on HfSO. The heterostructure also exhibits enhanced broadband optical absorption with coefficients on the order of 10⁵ cm⁻¹. More importantly, biaxial strain enables effective control of the band alignment, inducing a transition from type-I to type-II, while tensile strain continuously enhances the theoretical estimated photovoltaic conversion efficiency from 2.23% at zero strain to 28.60% at ε = +10%. These results establish GeCH/HfSO as a mechanically tunable vdW heterostructure with strong interfacial charge-separation capability and promising potential for next-generation optoelectronic and solar-energy conversion applications.
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BibTeX
@article{nhan2026designing,
title = {{Designing a strain-tunable hydrogenated GeCH/Janus HfSO van der Waals heterostructure for solar-energy conversion.}},
author = {Tran T Nhan and Ngoc-Trung Nguyen and Trang Minh Pham and Tam Duy Nguyen and Huynh V Phuc and Nguyen N Hieu and Chuong V Nguyen and Yoshiyuki Kawazoe and Thi Viet Bac Phung},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra08066a},
url = {https://europepmc.org/article/MED/42921165},
note = {CC BY},
}
RIS
TY - JOUR
TI - Designing a strain-tunable hydrogenated GeCH/Janus HfSO van der Waals heterostructure for solar-energy conversion.
AU - Tran T Nhan
AU - Ngoc-Trung Nguyen
AU - Trang Minh Pham
AU - Tam Duy Nguyen
AU - Huynh V Phuc
AU - Nguyen N Hieu
AU - Chuong V Nguyen
AU - Yoshiyuki Kawazoe
AU - Thi Viet Bac Phung
PY - 2026
DA - 2026/10/23
JO - RSC advances
DO - 10.1039/d6ra08066a
UR - https://europepmc.org/article/MED/42921165
AB - The rational integration of complementary two-dimensional (2D) semiconductors into van der Waals (vdW) heterostructures provides an effective route for engineering interfacial electronic and optoelectronic properties. Herein, we systematically investigate the GeCH/HfSO vdW heterostructure by first-principles calculations, with particular emphasis on the roles of interfacial stacking, Janus polarization, and biaxial strain. The optimized heterostructure exhibits weak vdW interlayer coupling, together with dynamical and thermal stability. The electronic structure reveals a type-II band alignment, with the valence-band maximum predominantly localized on GeCH and the conduction-band minimum on HfSO. The heterostructure also exhibits enhanced broadband optical absorption with coefficients on the order of 10⁵ cm⁻¹. More importantly, biaxial strain enables effective control of the band alignment, inducing a transition from type-I to type-II, while tensile strain continuously enhances the theoretical estimated photovoltaic conversion efficiency from 2.23% at zero strain to 28.60% at ε = +10%. These results establish GeCH/HfSO as a mechanically tunable vdW heterostructure with strong interfacial charge-separation capability and promising potential for next-generation optoelectronic and solar-energy conversion applications.
SN - 2046-2069
ER -