Heterostructures of phosphorene and transition metal dichalcogenides for excitonic solar cells: A first-principles study

Ganesan, V.; Linghu, Jiajun; Zhang, Chun; Feng, Yuan Ping

doi:10.1063/1.4944642

Cited by 93 publications

(79 citation statements)

References 58 publications

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“…The lattice constants of monolayer BlueP, MoS 2 , MoSe 2 , WS 2 and WSe 2 were fully optimized and the values are 3.268, 3.164, 3.295, 3.165, 3.295 Å, respectively, which are in consistent with the reported data listed in Supplementary Table S1242627303132. The interlayer lattice mismatches between BlueP and MoS 2 , MoSe 2 , WS 2 and WSe 2 were evaluated to be +3.18%, −0.82%, +3.15% and −0.82%, respectively, which are all in an acceptable range and accessible in experimental synthesis.…”

Section: Resultssupporting

confidence: 83%

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

Peng

Wang

et al. 2016

Sci Rep

216

109

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As a fast emerging topic, van der Waals (vdW) heterostructures have been proposed to modify two-dimensional layered materials with desired properties, thus greatly extending the applications of these materials. In this work, the stacking characteristics, electronic structures, band edge alignments, charge density distributions and optical properties of blue phosphorene/transition metal dichalcogenides (BlueP/TMDs) vdW heterostructures were systematically studied based on vdW corrected density functional theory. Interestingly, the valence band maximum and conduction band minimum are located in different parts of BlueP/MoSe2, BlueP/WS2 and BlueP/WSe2 heterostructures. The MoSe2, WS2 or WSe2 layer can be used as the electron donor and the BlueP layer can be used as the electron acceptor. We further found that the optical properties under visible-light irradiation of BlueP/TMDs vdW heterostructures are significantly improved. In particular, the predicted upper limit energy conversion efficiencies of BlueP/MoS2 and BlueP/MoSe2 heterostructures reach as large as 1.16% and 0.98%, respectively, suggesting their potential applications in efficient thin-film solar cells and optoelectronic devices.

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Section: Resultssupporting

confidence: 83%

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

Peng

Wang

et al. 2016

Sci Rep

216

109

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“…For example, Deng et al reported that a gate‐tunable P‐N diode based on a P‐type black phosphorus and a N‐type monolayer MoS 2 as a photodetector, which showed a photodetection responsivity of 418 mA W −1 and was much higher than the value of 4.8 mA W −1 for the single black phosphorus phototransistors. Ganesan et al demonstrated theoretically that phosphorene and TMDs heterostructures would be suitable for excitonic thin film solar cell applications. The black phosphorus and MoS 2 vdW heterostructure possessed good piezoelectric effect via the compressive strain .…”

supporting

confidence: 85%

Strain Enhanced Visible–Ultraviolet Absorption of Blue Phosphorene/MoX₂ (X = S,Se) Heterolayers

Tao

Chen

et al. 2019

Physica Rapid Research Ltrs

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With ultrahigh carrier mobility and large band gap, blue phosphorene (bP) is a promising photoelectronics surpassing black phosphorene and can be further improved by heterostacking. Herein, strain‐engineering of the electronic band gaps and light absorption of two van der Waals heterostructures bP/MoS2 and bP/MoSe2 via first‐principles calculations has been reported. Their electronic band structures are sensitive to in‐plane strains. It is interesting and beneficial that biaxial compressive strain range of −0.02 to −0.055 induces the direct band gap in bP/MoSe2. There are two critical strains for bP/MoS(Se)2 heterostructures, where the semiconductor–metal transition can be observed. The bP/MoS(Se)2 heterostructures exhibit strong visible–ultraviolet light absorption, which can be further enhanced via biaxial strain. Our results suggest that bP/MoS(Se)2 heterostructures have promising electronics and visible–ultraviolet optoelectronic applications.

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“…It should be mentioned that our calculated absorption coefficients for Si and phosphorene are in accordance with the previous results. 56,57 The three OOHs have remarkably higher absorbance coefficients (10 5 cm − 1 ) than those of Si, phosphorene, and MoS2. Furthermore, their absorptions cover almost the entire incident solar spectrum, which could guarantee high conversion efficiency in terms of utilization of solar energy.…”

Section: As Shown Inmentioning

confidence: 99%

Accelerated Discovery of Two-Dimensional Optoelectronic Octahedral Oxyhalides via High-Throughput Ab Initio Calculations and Machine Learning

Lewis

Yan

et al. 2019

J. Phys. Chem. Lett.

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Traditional trial-and-error methods are obstacles for large-scale searching of new optoelectronic materials. Here, we introduce a method combining high-throughput ab initio calculations and machine-learning approaches to predict two-dimensional octahedral oxyhalides with improved optoelectronic properties. We develop an effective machine-learning model based on an expansive dataset generated from density functional calculations including the geometric and electronic properties of 300 two-dimensional octahedral oxyhalides. Our model accelerates the screening of potential optoelectronic materials of 5,000 two-dimensional octahedral oxyhalides. The distorted stacked octahedral factors proposed in our model play essential roles in the machine-learning prediction. Several potential two-dimensional optoelectronic octahedral oxyhalides with moderate band gaps, high electron mobilities, and ultrahigh absorbance coefficients are successfully hypothesized. Supporting information Available: The computational methods, gradient boosted regression, model evaluation, initial features with definition, feature reduction, algorithm selection, comparison with various feature combinations, comparison between Machine-learning-predicted and DFT-calculated band gaps, structural details, electronic structures, phonon dispersions, AIMD evolutions, and carrier mobility. (PDF)

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Heterostructures of phosphorene and transition metal dichalcogenides for excitonic solar cells: A first-principles study

Cited by 93 publications

References 58 publications

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

Strain Enhanced Visible–Ultraviolet Absorption of Blue Phosphorene/MoX₂ (X = S,Se) Heterolayers

Accelerated Discovery of Two-Dimensional Optoelectronic Octahedral Oxyhalides via High-Throughput Ab Initio Calculations and Machine Learning

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Heterostructures of phosphorene and transition metal dichalcogenides for excitonic solar cells: A first-principles study

Cited by 93 publications

References 58 publications

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

Electronic structures and enhanced optical properties of blue phosphorene/transition metal dichalcogenides van der Waals heterostructures

Strain Enhanced Visible–Ultraviolet Absorption of Blue Phosphorene/MoX2 (X = S,Se) Heterolayers

Accelerated Discovery of Two-Dimensional Optoelectronic Octahedral Oxyhalides via High-Throughput Ab Initio Calculations and Machine Learning

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Strain Enhanced Visible–Ultraviolet Absorption of Blue Phosphorene/MoX₂ (X = S,Se) Heterolayers