Monolayer 
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, As): An in-plane anisotropic two-dimensional direct band gap semiconductor with ultrahigh mobility, ideal IR-VIS light tra

Chen, Qingyuan; Huang, Fei-Jie; Ruan, Ju-Qi; Ma, Tai; Xiong, Kai; He, Yao

doi:10.1103/physrevmaterials.6.104005

Cited by 4 publications

(1 citation statement)

References 62 publications

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“…[31][32][33] Thereafter, it has inspired several theoretical studies about monolayer M 2 X 2 (C2/m). [34][35][36][37] However, in recent years, there appears to be a heightened research focuses on the monolayer P-6m2 phase M 2 X 2 , primarily due to its appealing optical, thermoelectric, and distinctive Mexican-hatshaped electronic energy band properties. [30,[38][39][40][41] Moreover, more interesting behaviors are found in this Janus structure where the mirror symmetry is broken.…”

Section: Introductionmentioning

confidence: 99%

Phonon transport properties of Janus Pb₂ XAs (X = P, Sb, and Bi) monolayers: A DFT study

Geng 耿,

Zhang 张,

Tang 汤

et al. 2024

Chinese Phys. B

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Grasping the underlying mechanisms behind the low lattice thermal conductivity of materials is essential for the efficient design and development of high-performance thermoelectric materials and thermal barrier coating materials. In this paper, we present a first-principles calculation of the phonon transport properties of Janus Pb2PAs and Pb2SbAs monolayers. Both materials possess low lattice thermal conductivity, at least two orders of magnitude lower than graphene and h-BN. The room temperature thermal conductivity of Pb2SbAs (0.91 W/mK) is only a quarter of that of Pb2PAs (3.88 W/mK). We analyze in depth the bonding, lattice dynamics, and phonon mode level information of these materials. Ultimately, it is determined that the synergistic effect of low group velocity due to weak bonding and strong phonon anharmonicity is the fundamental cause of the intrinsic low thermal conductivity in these Janus structures. Relative regular residual analysis further indicates that the four-phonon processes are limited in Pb2PAs and Pb2SbAs, and the three-phonon scattering is sufficient to describe their anharmonicity. In this study, the thermal transport properties of Janus Pb2PAs and Pb2SbAs monolayers are illuminated based on fundamental physical mechanisms, and the low lattice thermal conductivity endows them with the potential applications in the field of thermal barriers and thermoelectrics.

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Section: Introductionmentioning

confidence: 99%

Phonon transport properties of Janus Pb₂ XAs (X = P, Sb, and Bi) monolayers: A DFT study

Geng 耿,

Zhang 张,

Tang 汤

et al. 2024

Chinese Phys. B

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Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S₂C₂N₂ and Janus (α,β)–SCN/CN

Long

Cheng

Zhang

2023

Physica Rapid Research Ltrs

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Herein, the density functional theory is used to study the structural, mechanical, electrical, optical, and hydrogen evolution reaction (HER) properties of monolayer structures and . They are claimed to be stable monolayer structures by phonon dispersion and ab initio molecular dynamics (AIMD). Compared to graphene (≈340 N m−1), the shows a higher Young's modulus (≈429, 414 N m−1). Moreover, the piezoelectric stress coefficient of α‐ (=2.65 pm V−1) is comparable with bulk piezoelectric α‐quartz (=2.3 pm V−1). Exciton effect at M point causes redshift and enhancement of light absorption of α‐ and . The overpotential of is only –0.072 V. Besides, the gives a small effective electron mass of about 0.2(m0). It is worth mentioning that the monolayer structures show the semimetal phases. Due to the unique semimetal phase, the absorption of has an excellent performance in the near‐infrared (NIR) region. It can be enhanced at the NIR region and extended to the middle infrared region when applying tensile stress. These results provide more choices for 2D materials in electrocatalysis, piezoelectric sensors, visible light devices, and infrared photodetectors.

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Prediction of material stability of two-dimensional semiconductors: An interpretable machine learning perspective

Chen,

Zhang,

Wen

et al. 2024

APL Materials

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Despite significant advancements in leveraging artificial intelligence (AI) for drug design, materials science, and other fields, the question of how each dataset feature influences a target metric—essential for constructing better predictive models and targeted materials design—remains largely unaddressed. In this study, we explored the application of interpretable machine learning (ML) techniques to the inverse design of two-dimensional (2D) semiconductor materials, a critical yet underexplored area within the AI4Science domain. Our approach utilized a dataset from the C2DB database, incorporating advanced feature engineering and data imputation strategies to predict material stability, a key determinant of a materials industrial and academic value. Through the calculation of Shapley additive explanation scores and counterfactual analysis, we provided a nuanced understanding of feature contributions toward material stability, enabling the targeted design of 2D semiconductors with optimized properties. This work not only fills the gap in the current literature by emphasizing the role of interpretability in materials design but also demonstrates the potential of interpretable ML in guiding the development of novel materials with enhanced performance characteristics.

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Monolayer C2/m−SnX ( X=P , As): An in-plane anisotropic two-dimensional direct band gap semiconductor with ultrahigh mobility, ideal IR-VIS light tra

Cited by 4 publications

References 62 publications

Phonon transport properties of Janus Pb₂ XAs (X = P, Sb, and Bi) monolayers: A DFT study

Phonon transport properties of Janus Pb₂ XAs (X = P, Sb, and Bi) monolayers: A DFT study

Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S₂C₂N₂ and Janus (α,β)–SCN/CN

Prediction of material stability of two-dimensional semiconductors: An interpretable machine learning perspective

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Monolayer C2/m−SnX ( X=P , As): An in-plane anisotropic two-dimensional direct band gap semiconductor with ultrahigh mobility, ideal IR-VIS light tra

Cited by 4 publications

References 62 publications

Phonon transport properties of Janus Pb2 XAs (X = P, Sb, and Bi) monolayers: A DFT study

Phonon transport properties of Janus Pb2 XAs (X = P, Sb, and Bi) monolayers: A DFT study

Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S2C2N2 and Janus (α,β)–SCN/CN

Prediction of material stability of two-dimensional semiconductors: An interpretable machine learning perspective

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Phonon transport properties of Janus Pb₂ XAs (X = P, Sb, and Bi) monolayers: A DFT study

Phonon transport properties of Janus Pb₂ XAs (X = P, Sb, and Bi) monolayers: A DFT study

Hydrogen Evolution, Piezoelectricity, and Optical Properties of Monolayer Semimetal (α,β)–S₂C₂N₂ and Janus (α,β)–SCN/CN