Electronic structures and band alignments of monolayer metal trihalide semiconductors MX<sub>3</sub>

Liu, Pan; Lu, Feng; Wu, Maokun; Luo, Xiaoguang; Cheng, Yahui; Wang, Xuewei; Wang, Weichao; Wang, Weihua; Liu, Hui; Cho, Kyeongjae

doi:10.1039/c7tc03003g

Cited by 56 publications

(40 citation statements)

References 24 publications

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“…Comparable photoresponse of WSe 2 /BiI 3 and graphene/BiI 3 van der Waals heterostructures have been demonstrated. Previous theoretical studies showed that group V trihalides had suitable bandgap, tunable bandedge and moderated mobility . SbI 3 have high asymmetry structure with bandgap of ≈2.0 eV, and thus it is interesting to investigate the SbI 3 ‐based van der Waals heterostructure for potential optoelectronic and polarization sensitive applications.…”

Section: Introductionmentioning

confidence: 99%

Symmetry‐Reduction Enhanced Polarization‐Sensitive Photodetection in Core–Shell SbI₃/Sb₂O₃ van der Waals Heterostructure

Xiao

Yang

Shen

et al. 2020

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Structural symmetry is a simple way to quantify the anisotropic properties of materials toward unique device applications including anisotropic transportation and polarization‐sensitive photodetection. The enhancement of anisotropy can be achieved by artificial symmetry‐reduction design. A core–shell SbI3/Sb2O3 nanowire, a heterostructure bonded by van der Waals forces, is introduced as an example of enhancing the performance of polarization‐sensitive photodetectors via symmetry reduction. The structural, vibrational, and optical anisotropies of such core–shell nanostructures are systematically investigated. It is found that the anisotropic absorbance of a core–shell nanowire is obviously higher than that of two single compounds from both theoretical and experimental investigations. Anisotropic photocurrents of the polarization‐sensitive photodetectors based on these core–shell SbI3/Sb2O3 van der Waals nanowires are measured ranging from ultraviolet (UV) to visible light (360–532 nm). Compared with other van der Waals 1D materials, low anisotropy ratio (Imax/Imin) is measured based on SbI3 but a device based on this core–shell nanowire possesses a relatively high anisotropy ratio of ≈3.14 under 450 nm polarized light. This work shows that the low‐symmetrical core–shell van der Waals heterostructure has large potential to be applied in wide range polarization‐sensitive photodetectors.

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Section: Introductionmentioning

confidence: 99%

Symmetry‐Reduction Enhanced Polarization‐Sensitive Photodetection in Core–Shell SbI₃/Sb₂O₃ van der Waals Heterostructure

Xiao

Yang

Shen

et al. 2020

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“…According to this theory, the bigger E b is, the more stable the system will be. We find the binding energy is 4.03 eV per atom, which is bigger than the synthetic VI 3 27 and others 28,29 .…”

Section: Methodsmentioning

confidence: 52%

Robust intrinsic ferromagnetism in 2D half-metallic material MnAsS$_4$

Hu,

Wan,

et al. 2020

Preprint

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Two-dimensional (2D) intrinsic half-metallic materials are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. Using first-principles calculations based on density-functional theory (DFT), we predicted that single-layer MnAsS 4 was a 2D intrinsic ferromagnetic (FM) half-metal. The half-metallic spin gap for singlelayer MnAsS 4 is about 1.46 eV, and it has a large spin splitting of about 0.49 eV in the conduction band. Monte Carlo simulations predicted the Curie temperature (T c ) was about 740 K. Moreover, Within the biaxial strain ranging from -5% to 5%, the FM half-metallic properties remain unchanged. Its ground-state with 100% spin-polarization ratio at Fermi level may be a promising candidate material for 2D spintronic applications.

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“…The total energy difference ΔE per unit surface area is estimated through increasing the distance between layers as shown in Figure 1a, which is defined as ΔE = (E − E 0 )/S. 46,47 Here, E and E 0 are the total energies of the pristine system and the cleaved system, respectively, and S is the surface area of unit cell. The cleavage energy of monolayer Ta 2 CS 2 as displayed in Figure 2a is ∼0.64 J/m 2 , which is slightly larger than that of graphene (0.36 J/m 2 ) and much lower than those of Ti 2 C (1.81 J/m 2 ), Ti 3 C 2 (1.59 J/m 2 ), Ca 2 N (1.09 J/m 2 ), and MnB 2 (5.06 J/m 2 ), indicating that monolayer Ta 2 CS 2 could be reasonably exfoliated from its layered bulk system.…”

Section: Resultsmentioning

confidence: 99%

Metallic Monolayer Ta₂CS₂: An Anode Candidate for Li⁺, Na⁺, K⁺, and Ca²⁺ Ion Batteries

Xin

Yang

et al. 2020

ACS Appl. Energy Mater.

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Exploiting two-dimensional (2D) metallic electrodes with high energy density and fast rate performance is crucial in rechargeable ion batteries. Herein, the electronic properties of 2D monolayer Ta 2 CS 2 and its potential performance as 2D electrode candidate in Li + , Na + , K + , and Ca 2+ ion batteries have been examined by utilizing first-principles calculations. The exfoliation of metallic monolayer Ta 2 CS 2 is feasible owing to small cleavage energy of 0.64 J/m 2 and thermodynamical stability. The Ta 2 CS 2 −metal atom complexes are energetically favorable through examining adsorption energies. Furthermore, the low diffusion barriers of 0.21 eV for Li and 0.09 eV for Na and the high specific capacity of 367.23 mA h/g could be achieved. In particular, the low average opencircuit voltage of 0.45 V for Na implies 2D Ta 2 CS 2 to be a suitable anode candidate in Naion batteries. These results provide fundamental insights for 2D Ta 2 CS 2 in the field of energy conversion and storage. KEYWORDS: two-dimensional Ta 2 CS 2 , anode material, diffusion barrier, rechargeable ion batteries, first principles calculations

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Electronic structures and band alignments of monolayer metal trihalide semiconductors MX₃

Abstract: Monolayers of metal trihalide MX3 can feasibly be exfoliated from their bulk materials and they have large band gaps.

Cited by 56 publications

References 24 publications

Symmetry‐Reduction Enhanced Polarization‐Sensitive Photodetection in Core–Shell SbI₃/Sb₂O₃ van der Waals Heterostructure

Symmetry‐Reduction Enhanced Polarization‐Sensitive Photodetection in Core–Shell SbI₃/Sb₂O₃ van der Waals Heterostructure

Robust intrinsic ferromagnetism in 2D half-metallic material MnAsS$_4$

Metallic Monolayer Ta₂CS₂: An Anode Candidate for Li⁺, Na⁺, K⁺, and Ca²⁺ Ion Batteries

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Electronic structures and band alignments of monolayer metal trihalide semiconductors MX3

Abstract: Monolayers of metal trihalide MX3 can feasibly be exfoliated from their bulk materials and they have large band gaps.

Cited by 56 publications

References 24 publications

Symmetry‐Reduction Enhanced Polarization‐Sensitive Photodetection in Core–Shell SbI3/Sb2O3 van der Waals Heterostructure

Symmetry‐Reduction Enhanced Polarization‐Sensitive Photodetection in Core–Shell SbI3/Sb2O3 van der Waals Heterostructure

Robust intrinsic ferromagnetism in 2D half-metallic material MnAsS$_4$

Metallic Monolayer Ta2CS2: An Anode Candidate for Li+, Na+, K+, and Ca2+ Ion Batteries

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Electronic structures and band alignments of monolayer metal trihalide semiconductors MX₃

Symmetry‐Reduction Enhanced Polarization‐Sensitive Photodetection in Core–Shell SbI₃/Sb₂O₃ van der Waals Heterostructure

Symmetry‐Reduction Enhanced Polarization‐Sensitive Photodetection in Core–Shell SbI₃/Sb₂O₃ van der Waals Heterostructure

Metallic Monolayer Ta₂CS₂: An Anode Candidate for Li⁺, Na⁺, K⁺, and Ca²⁺ Ion Batteries