Electronic and optical properties of lateral heterostructures within monolayer black phosphorene and group-IV monochalcogenides

Niu, Yue; Sun, Xuelian; Dong, Mi‐Mi; Hao, Ze‐Wen; Li, Zong-Liang; Zhang, Guangping; Wang, Chuan‐Kui; Fu, Xiaoxiao

doi:10.1016/j.physleta.2022.128495

Cited by 8 publications

(3 citation statements)

References 47 publications

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“…In-plane heterojunctions are monolayers formed by seamless in-plane splicing via covalent bonding, which requires a certain degree of lattice matching of the constituent materials. They show great potential for extensibility and stability with physicochemical properties very different from the pristine components [26][27][28][29]. VdW heterostructures are formed by stacking different 2D materials in the vertical direction via vdW forces and require less lattice matching.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of the electronic and optical properties of two-dimensional PtS₂/GaS van der Waals heterostructure

Zhu,

Wang

2024

J. Phys. D: Appl. Phys.

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Heterostructures based on two-dimensional (2D) materials have received increasing attention due to their extraordinary properties and application potential. In this paper, the electronic and optical properties of the PtS2/GaS van der Waals (vdW) heterostructure as well as the effects of biaxial strain and external electric field are systematically investigated based on first-principles calculations. The PtS2/GaS vdW heterostructure has an interlayer distance of 3.01 Å and is a type-Ⅱ semiconductor of band gap 1.54 eV. Large optical absorption coefficients are observed in both the ultraviolet and the visible regions. Furthermore, its band structure can be effectively tuned by applying biaxial strain and external electric field. The transition between the type-Ⅱ and type-I band alignments can be realized. The absorption spectra and their peaks can be then manipulated effectively by applying biaxial strain with good stability under external electric field. The predicted tunable electronic properties and unique optical absorption properties suggests promising potential for the application of the PtS2/GaS vdW heterostructure in future optoelectronic nanodevices.

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Section: Introductionmentioning

confidence: 99%

First-principles study of the electronic and optical properties of two-dimensional PtS₂/GaS van der Waals heterostructure

Zhu,

Wang

2024

J. Phys. D: Appl. Phys.

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“…Recently, black phosphorene-like MX materials (M = Ge, Sn; X = S, Se) have attracted enormous attention due to their superior electrical properties, − high stability, and the good overlap of band gaps with the solar spectrum. , The carrier mobilities can achieve up to 3.68 × 10 3 cm 2 V –1 s –1 for GeS monolayer, 4.24 × 10 3 cm V –1 s –1 for GeSe monolayer, 7.35 × 10 4 cm V –1 s –1 for SnS monolayer, and 1.04 × 10 3 cm 2 V –1 s –1 for SnSe monolayer, which is one of the critical requirement for applications in solar cells. These values are far higher than those of MoS 2 (∼250 cm 2 V –1 s –1 ) and black phosphorus monolayers (∼1 × 10 3 cm 2 V –1 s –1 ). , Moreover, the bilayer MX stackings exhibit carrier mobility of 1 × 10 3 cm 2 V –1 s –1 at least in one direction for a specific type of carrier according to the relevant research .…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations of Black Phosphorene-Like MX (M = Ge, Sn; X = S, Se) Bilayers: Implications for Photovoltaic Solar Cells

Jiang,

Lei,

Gao

et al. 2024

ACS Appl. Nano Mater.

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Black phosphorene-like MX materials (M = Ge, Sn; X = S, Se) have enormous application potentials in solar cells due to their novel electronic structures and the good overlap of their band gaps with the solar spectrum. In this paper, we comprehensively searched the different stacking structures of bilayer two-dimensional (2D) MX materials (MXs) employing first-principles calculations based on density functional theory (DFT). Except for the well-known most stable AB and tAB stackings for all the MXs, we also found metastable 2D stacking structures: AD stackings for all the MXs, tAD stacking for tSnSe, AA stacking for GeSe, tAδ stackings for tGeSe and tSnS, and tAδ1 and tAδ2 stackings for tGeS. Moreover, all the stable and metastable bilayer 2D MXs have suitable band gaps ranging from 0.95 to 2.17 eV for absorbing sunlight, thus favoring their applications in the photoelectric conversion. As a result, we fabricated a range of junctions using different or identical bilayer 2D MXs and calculated their power conversion efficiency (PCE). Among them, the GeSe-AA/GeSe-AD stacking has the highest PCE of 22.86%, which is superior to most of the junction-type solar cells reported so far, thus showing great potential in solar cells.

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“…Layered monochalcogenides (LMs) are among the potential materials for fabricating novel lowdimensional semiconductor devices. They have potential applications in photovoltaic [1][2][3][4][5][6][7][8][9][10] , thermoelectric, and energy storage devices [11][12][13] , transistors [14][15] , photodetectors [16][17][18] , devices utilizing piezoelectricity 11,[19][20] , water splitting [21][22][23] , ferroelectricity 11,24 , optoelectronics [25][26][27][28][29] , memory devices 30 , spintronics 31 , nanotubes and nanowires [32][33][34] .…”

Section: Introductionmentioning

confidence: 99%

Stability of mechanically exfoliated layered monochalcogenides under ambient conditions

Hlushchenko,

Siudzinska,

Cybinska

et al. 2023

Preprint

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Monochalcogenides of groups III (GaS, GaSe) and VI (GeS, GeSe, SnS, and SnSe) are materials with interesting thickness-dependent characteristics, which have been applied in many areas. However, the stability of layered monochalcogenides (LMs) is a real problem in semiconductor devices that contain these materials; therefore, it is an important issue that needs to be explored. This article presents a comprehensive study of the degradation mechanism in mechanically exfoliated monochalcogenides in ambient conditions using Raman and photoluminescence spectroscopy supported by structural methods. A higher stability (up to three weeks) was observed for GaS; the most reactive were Se-containing monochalcogenides. Surface protrusions appeared after the ambient exposure of GeSe was detected by scanning electron microscopy. In addition, the degradation of GeS and GeSe flakes were observed in the operando experiment in transmission electron microscopy. Further, the amorphization of the material progressed from the flake edges. The reported results and conclusions on the degradation of LMs are useful to understand surface oxidation, air stability, and to fabricate stable devices with monochalcogenides. The results indicate that LMs are more challenging for exfoliation and optical studies than transition metal dichalcogenides such as MoS2, MoSe2, WS2, or WSe2.

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Electronic and optical properties of lateral heterostructures within monolayer black phosphorene and group-IV monochalcogenides

Cited by 8 publications

References 47 publications

First-principles study of the electronic and optical properties of two-dimensional PtS₂/GaS van der Waals heterostructure

First-principles study of the electronic and optical properties of two-dimensional PtS₂/GaS van der Waals heterostructure

First-Principles Calculations of Black Phosphorene-Like MX (M = Ge, Sn; X = S, Se) Bilayers: Implications for Photovoltaic Solar Cells

Stability of mechanically exfoliated layered monochalcogenides under ambient conditions

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Electronic and optical properties of lateral heterostructures within monolayer black phosphorene and group-IV monochalcogenides

Cited by 8 publications

References 47 publications

First-principles study of the electronic and optical properties of two-dimensional PtS2/GaS van der Waals heterostructure

First-principles study of the electronic and optical properties of two-dimensional PtS2/GaS van der Waals heterostructure

First-Principles Calculations of Black Phosphorene-Like MX (M = Ge, Sn; X = S, Se) Bilayers: Implications for Photovoltaic Solar Cells

Stability of mechanically exfoliated layered monochalcogenides under ambient conditions

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First-principles study of the electronic and optical properties of two-dimensional PtS₂/GaS van der Waals heterostructure

First-principles study of the electronic and optical properties of two-dimensional PtS₂/GaS van der Waals heterostructure