Strain engineering of lateral heterostructures based on group-V enes (As, Sb, Bi) for infrared optoelectronic applications calculated by first principles

Liu, Mengying; Li, Weijie; Cheng, Dan; Fang, Xuan; Zhao, Hongbin; Wang, Dengkui; Li, Jinhua; Zhai, Yingjiao; Fan, Jintao; Wang, Haizhu; Wang, Xiaohua; Fang, Dan; Ma, Xiang

doi:10.1039/d2ra02108k

Cited by 2 publications

(2 citation statements)

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“…The calculated lattice constants for the monolayers As, Sb, and Bi are 3.81 Å, 4.38 Å, and 4.58 Å, respectively. In our previous research within the research group, we evaluated the stability of all structures involved from the perspective of formation energy, demonstrating that the structures can exist spontaneously in a stable manner [ 44 , 45 , 46 ]. After optimization calculation, we found that the most stable adsorption sites of NO and NO 2 molecules on these three materials were located above the interface.…”

Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Zhang,

Chen,

Fang

et al. 2024

Materials

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To address the most significant environmental challenges, the quest for high-performance gas sensing materials is crucial. Among numerous two-dimensional materials, this study investigates the gas-sensitive capabilities of monolayer As, Sb, and Bi materials. To compare the gas detection abilities of these three materials, we employ first-principles calculations to comprehensively study the adsorption behavior of NO and NO2 gas molecules on the material surfaces. The results indicate that monolayer Bi material exhibits reasonable adsorption distances, substantial adsorption energies, and significant charge transfer for both NO and NO2 gases. Therefore, among the materials studied, it demonstrates the best gas detection capability. Furthermore, monolayer As and Sb materials exhibit remarkably high capacities for adsorbing NO and NO2 gas molecules, firmly interacting with the gas molecules. Gas adsorption induces changes in the material’s work function, suggesting the potential application of these two materials as catalysts.

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Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Zhang,

Chen,

Fang

et al. 2024

Materials

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“…Strain engineering has already been confirmed to be an effective way to improve the properties of photonic and electronic devices [13,[27][28][29]. In our previous work, the band gaps and band types of As/Sb LHSs have been adjusted by applying tensile or compress strains [23,30,31]. Meanwhile, the adjustment of gas sensing properties is achieved by modifying the surface structure of the substrate material to change the adsorption between the substrate material and the gas.…”

Section: Introductionmentioning

confidence: 99%

NO2 Adsorption Sensitivity Adjustment of As/Sb Lateral Heterojunctions through Strain: First Principles Calculations

Yang,

Wang,

Fang

et al. 2023

Crystals

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Strain engineering is an effective way to adjust the sensing properties of two-dimensional materials. In this paper, lateral heterojunctions (LHSs) based on arsenic and antimony have been designed along the armchair (AC) or zigzag (ZZ) edges. The adsorption and sensing characteristics of As/Sb LHSs to NO2 before and after applying different types of strain are calculated by first principles. The band gaps of all As/Sb heterostructures are contributed by As-p and Sb-p orbitals. In addition, the adsorption energy of As/Sb ZZ-LHS with −4% compression strain is the largest. Furthermore, its work function changes significantly before and after the adsorption of NO2. Meanwhile, strong orbital hybridizations near the Fermi level are observed and a new state is yielded after applying compressive strain. These results indicate that the As/Sb LHS with ZZ interface under −4% compression strain possesses the best sensing properties to NO2. This work lays the foundation for the fabrication of high-performance NO2 gas sensors. High-performance gas sensors can be used to track and regulate NO2 exposure and emission, as well as to track NO2 concentrations in the atmosphere and support the assessment of air quality.

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Strain engineering of lateral heterostructures based on group-V enes (As, Sb, Bi) for infrared optoelectronic applications calculated by first principles

Abstract: The band gap of the heterojunction decreases with increasing strain and becomes metallic at larger strains.

Cited by 2 publications

References 50 publications

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

Adsorption Behavior of NO and NO2 on Two-Dimensional As, Sb, and Bi Materials: First-Principles Insights

NO2 Adsorption Sensitivity Adjustment of As/Sb Lateral Heterojunctions through Strain: First Principles Calculations

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