Theoretical investigation of the role of hydrogenation-induced strain in single-layer h10-Si

Literature Information

Publication Date 2022-12-02
DOI 10.1039/D2CP04855H
Impact Factor 3.676
Authors

Peng Jiang, Hong-Mei Huang, Yanning Zhang, Yan-Ling Li


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Abstract

Although great efforts have been dedicated to exploring hydrogenated two-dimensional (2D) materials, there are few reports about the role of hydrogenation-induced equivalent strain effects in tuning the physical properties. Here, based on density functional theory, we systematically reveal the non-negligible role of the hydrogenation-induced strain and its effects on the electronic and optical properties in single-layer (SL) h10-Si. We demonstrate that hydrogenation can trigger an electronic transition from an indirect- to a direct-band-gap semiconductor mainly due to the energy level rearrangement of the partial p orbitals caused by the equivalent strain. The electronic transition in SL h10-Si occurs at a critical hydrogenation concentration of about 87.5%. Furthermore, it is found that hydrogenation can continuously shift the light absorption peak of SL h10-Si in the photon-energy range of 1.64–2.44 eV by changing the pz–pz dipole transition. Our findings provide an example of tuning the electronic properties of 2D materials via hydrogenation-induced strain, which is important for understanding the physical mechanism of the hydrogenation-tuned physical properties of such materials.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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