Group III (In/Ga)-V (P/As)-VI (S/Se) Monolayers : A New Class of Auxetic Semiconductors with Highly Anisotropic Electronic/Optical/Mechanical/Thermal Properties
We present a theoretical design of a class of 2D semiconducting materials, namely, group III (In/Ga)-V (P/As)-VI (S/Se) monolayers, whose global-minimum structures are predicted based on the particle swarm optimization method. Electronic structure calculations suggest that all group III-V-VI monolayers exhibit quasi-direct semiconducting characteristics with desirable band gaps ranging from 1.76 to 2.86 eV (HSE06 functional). Moreover, most group III-V-VI monolayers possess highly anisotropic carrier mobilities with large anisotropic ratios (3.4-6 for electrons, 2.2-25 for holes). G0W0+BSE calculations suggest that these monolayers show high optical anisotropy and relatively large exciton binding energies (0.33-0.75 eV), comparable to that (0.5 eV) of MoS2 monolayer. In particular, the GaPS monolayer manifests strikingly anisotropic I-V curves with a large ON/OFF ratio of ∼105 (106 for the GaPS bilayer) and anisotropic lattice thermal conductivity. Furthermore, the GaPS monolayer is predicted to exhibit both in-plane and out-of-plane negative Poisson ratios (NPRs) and prominent anisotropic Young moduli.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:15 |
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| Enthalten in: |
The journal of physical chemistry letters - 15(2024), 11 vom: 21. März, Seite 3043-3054 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Li, Pengfei [VerfasserIn] |
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| Anmerkungen: |
Date Revised 21.03.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1021/acs.jpclett.4c00156 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM369559541 |
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| 245 | 1 | 0 | |a Group III (In/Ga)-V (P/As)-VI (S/Se) Monolayers |b A New Class of Auxetic Semiconductors with Highly Anisotropic Electronic/Optical/Mechanical/Thermal Properties |
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| 500 | |a Date Revised 21.03.2024 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a We present a theoretical design of a class of 2D semiconducting materials, namely, group III (In/Ga)-V (P/As)-VI (S/Se) monolayers, whose global-minimum structures are predicted based on the particle swarm optimization method. Electronic structure calculations suggest that all group III-V-VI monolayers exhibit quasi-direct semiconducting characteristics with desirable band gaps ranging from 1.76 to 2.86 eV (HSE06 functional). Moreover, most group III-V-VI monolayers possess highly anisotropic carrier mobilities with large anisotropic ratios (3.4-6 for electrons, 2.2-25 for holes). G0W0+BSE calculations suggest that these monolayers show high optical anisotropy and relatively large exciton binding energies (0.33-0.75 eV), comparable to that (0.5 eV) of MoS2 monolayer. In particular, the GaPS monolayer manifests strikingly anisotropic I-V curves with a large ON/OFF ratio of ∼105 (106 for the GaPS bilayer) and anisotropic lattice thermal conductivity. Furthermore, the GaPS monolayer is predicted to exhibit both in-plane and out-of-plane negative Poisson ratios (NPRs) and prominent anisotropic Young moduli | ||
| 650 | 4 | |a Journal Article | |
| 700 | 1 | |a Li, Daqing |e verfasserin |4 aut | |
| 700 | 1 | |a Xu, Yuehua |e verfasserin |4 aut | |
| 700 | 1 | |a Liang, Changhao |e verfasserin |4 aut | |
| 700 | 1 | |a Zeng, Xiao Cheng |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t The journal of physical chemistry letters |d 2010 |g 15(2024), 11 vom: 21. März, Seite 3043-3054 |w (DE-627)NLM195788362 |x 1948-7185 |7 nnns |
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| 856 | 4 | 0 | |u http://dx.doi.org/10.1021/acs.jpclett.4c00156 |3 Volltext |
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