Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals Heterostructures
Constructing two-dimensional (2D) van der Waals (vdW) heterostructures is an effective strategy for tuning and improving the characters of 2D-material-based devices. Four trilayer vdW heterostructures, BP/BP/MoS<sub>2</sub>, BlueP/BlueP/MoS<sub>2</sub>, BP/graphene/MoS<sub...
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| Format: | Article |
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MDPI AG
2023-05-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/9/1574 |
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| author | Beitong Cheng Yong Zhou Ruomei Jiang Xule Wang Shuai Huang Xingyong Huang Wei Zhang Qian Dai Liujiang Zhou Pengfei Lu Hai-Zhi Song |
| author_facet | Beitong Cheng Yong Zhou Ruomei Jiang Xule Wang Shuai Huang Xingyong Huang Wei Zhang Qian Dai Liujiang Zhou Pengfei Lu Hai-Zhi Song |
| author_sort | Beitong Cheng |
| collection | DOAJ |
| description | Constructing two-dimensional (2D) van der Waals (vdW) heterostructures is an effective strategy for tuning and improving the characters of 2D-material-based devices. Four trilayer vdW heterostructures, BP/BP/MoS<sub>2</sub>, BlueP/BlueP/MoS<sub>2</sub>, BP/graphene/MoS<sub>2</sub> and BlueP/graphene/MoS<sub>2</sub>, were designed and simulated using the first-principles calculation. Structural stabilities were confirmed for all these heterostructures, indicating their feasibility in fabrication. BP/BP/MoS<sub>2</sub> and BlueP/BlueP/MoS<sub>2</sub> lowered the bandgaps further, making them suitable for a greater range of applications, with respect to the bilayers BP/MoS<sub>2</sub> and BlueP/MoS<sub>2</sub>, respectively. Their absorption coefficients were remarkably improved in a wide spectrum, suggesting the better performance of photodetectors working in a wide spectrum from mid-wave (short-wave) infrared to violet. In contrast, the bandgaps in BP/graphene/MoS<sub>2</sub> and BlueP/graphene/MoS<sub>2</sub> were mostly enlarged, with a specific opening of the graphene bandgap in BP/graphene/MoS<sub>2</sub>, 0.051 eV, which is much larger than usual and beneficial for optoelectronic applications. Accompanying these bandgap increases, BP/graphene/MoS<sub>2</sub> and BlueP/graphene/MoS<sub>2</sub> exhibit absorption enhancement in the whole infrared, visible to deep ultraviolet or solar blind ultraviolet ranges, implying that these asymmetrically graphene-sandwiched heterostructures are more suitable as graphene-based 2D optoelectronic devices. The proposed 2D trilayer vdW heterostructures are prospective new optoelectronic devices, possessing higher performance than currently available devices. |
| first_indexed | 2024-03-11T04:10:44Z |
| format | Article |
| id | doaj.art-194eba942771449cacd799a6c8f98c7f |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T04:10:44Z |
| publishDate | 2023-05-01 |
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| series | Nanomaterials |
| spelling | doaj.art-194eba942771449cacd799a6c8f98c7f2023-11-17T23:27:54ZengMDPI AGNanomaterials2079-49912023-05-01139157410.3390/nano13091574Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals HeterostructuresBeitong Cheng0Yong Zhou1Ruomei Jiang2Xule Wang3Shuai Huang4Xingyong Huang5Wei Zhang6Qian Dai7Liujiang Zhou8Pengfei Lu9Hai-Zhi Song10Quantum Research Center, Southwest Institute of Technical Physics, Chengdu 610041, ChinaQuantum Research Center, Southwest Institute of Technical Physics, Chengdu 610041, ChinaQuantum Research Center, Southwest Institute of Technical Physics, Chengdu 610041, ChinaQuantum Research Center, Southwest Institute of Technical Physics, Chengdu 610041, ChinaQuantum Research Center, Southwest Institute of Technical Physics, Chengdu 610041, ChinaFaculty of Science, Yibin University, Yibin 644007, ChinaQuantum Research Center, Southwest Institute of Technical Physics, Chengdu 610041, ChinaQuantum Research Center, Southwest Institute of Technical Physics, Chengdu 610041, ChinaInstitute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 610054, ChinaState Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, ChinaQuantum Research Center, Southwest Institute of Technical Physics, Chengdu 610041, ChinaConstructing two-dimensional (2D) van der Waals (vdW) heterostructures is an effective strategy for tuning and improving the characters of 2D-material-based devices. Four trilayer vdW heterostructures, BP/BP/MoS<sub>2</sub>, BlueP/BlueP/MoS<sub>2</sub>, BP/graphene/MoS<sub>2</sub> and BlueP/graphene/MoS<sub>2</sub>, were designed and simulated using the first-principles calculation. Structural stabilities were confirmed for all these heterostructures, indicating their feasibility in fabrication. BP/BP/MoS<sub>2</sub> and BlueP/BlueP/MoS<sub>2</sub> lowered the bandgaps further, making them suitable for a greater range of applications, with respect to the bilayers BP/MoS<sub>2</sub> and BlueP/MoS<sub>2</sub>, respectively. Their absorption coefficients were remarkably improved in a wide spectrum, suggesting the better performance of photodetectors working in a wide spectrum from mid-wave (short-wave) infrared to violet. In contrast, the bandgaps in BP/graphene/MoS<sub>2</sub> and BlueP/graphene/MoS<sub>2</sub> were mostly enlarged, with a specific opening of the graphene bandgap in BP/graphene/MoS<sub>2</sub>, 0.051 eV, which is much larger than usual and beneficial for optoelectronic applications. Accompanying these bandgap increases, BP/graphene/MoS<sub>2</sub> and BlueP/graphene/MoS<sub>2</sub> exhibit absorption enhancement in the whole infrared, visible to deep ultraviolet or solar blind ultraviolet ranges, implying that these asymmetrically graphene-sandwiched heterostructures are more suitable as graphene-based 2D optoelectronic devices. The proposed 2D trilayer vdW heterostructures are prospective new optoelectronic devices, possessing higher performance than currently available devices.https://www.mdpi.com/2079-4991/13/9/1574two-dimensional materialvan der Waals heterostructuretrilayerthe first-principles calculation |
| spellingShingle | Beitong Cheng Yong Zhou Ruomei Jiang Xule Wang Shuai Huang Xingyong Huang Wei Zhang Qian Dai Liujiang Zhou Pengfei Lu Hai-Zhi Song Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals Heterostructures Nanomaterials two-dimensional material van der Waals heterostructure trilayer the first-principles calculation |
| title | Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals Heterostructures |
| title_full | Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals Heterostructures |
| title_fullStr | Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals Heterostructures |
| title_full_unstemmed | Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals Heterostructures |
| title_short | Structural, Electronic and Optical Properties of Some New Trilayer Van de Waals Heterostructures |
| title_sort | structural electronic and optical properties of some new trilayer van de waals heterostructures |
| topic | two-dimensional material van der Waals heterostructure trilayer the first-principles calculation |
| url | https://www.mdpi.com/2079-4991/13/9/1574 |
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