Electronic structure and optical properties of InSe/α-AsP van der Waals heterostructure from DFT calculations

Wang, Songsong; Hu, Yaoqiao; Wei, Yadong; Li, Weiqi; Kaner, Ngeywo Tolbert; Jiang, Yongyuan; Yang, Jianqun; Li, Xingji

doi:10.1016/j.physe.2021.114674

Cited by 17 publications

(5 citation statements)

References 33 publications

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“…To eliminate the interaction between spurious interactions, we added a 15 Å vacuum spacing along the out-of-plane direction. The lattice constant of the InSe unit cell was 4.000 Å, agreeing well with the experimental (4.000 Å) and other DFT-calculated values (4.060 Å) . The V Se system (Figure b) was built by removing a selenium atom of the pristine InSe system.…”

Section: Computational Methodologysupporting

confidence: 85%

“…The lattice constant of the InSe unit cell was 4.000 Å, agreeing well with the experimental (4.000 Å) 44 and other DFTcalculated values (4.060 Å). 45 The V Se system (Figure 2b) was built by removing a selenium atom of the pristine InSe system. The O Se (Figure 2c), S Se (Figure 2d), and Te Se (Figure 2e) systems were obtained by adding O 2− , S 2− , and Te 2− anions on the Se vacancy, respectively.…”

Section: Computational Methodologymentioning

confidence: 99%

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Strong Influence of the Anion Radius on the Passivation of Selenium Vacancy in Monolayer InSe: Insights from Time-Domain Ab Initio Analysis

Zhao

2022

J. Phys. Chem. C

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Using nonadiabatic molecular dynamics combined with the time-domain density functional theory, we have explored the influence of selenide vacancy and passivation of anions with different radii on the nonradiative charge trapping and recombination in monolayer InSe. Our results reveal that electron−hole recombination for pristine InSe occurs within several nanoseconds due to the weak nonadiabatic (NA) coupling. Selenide vacancy generates three trap states within the band gap, enhances the NA coupling, and provides new channels for charge carrier relaxation, resulting in the significantly decreased charge carrier recombination time. Passivating the selenide vacancy with anions (O 2− , S 2− , and Te 2− ) can eliminate the trap states within the band gap and extend the charge carrier lifetimes because of the decreased NA coupling. Meanwhile, the passivation effect of anions is dramatically dependent on the type of anions, and S 2− is more suitable for repairing selenide vacancy than O 2− and Te 2− because S 2− and Se 2− have much closer radii. This study provides an atomistic mechanism of the effects of selenide vacancy and anion passivation on the performance of InSe thin-film solar cells and suggests that the choice of anions with a suitable radius is valuable for prolonging the excited-state lifetime.

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Section: Computational Methodologysupporting

confidence: 85%

Section: Computational Methodologymentioning

confidence: 99%

Strong Influence of the Anion Radius on the Passivation of Selenium Vacancy in Monolayer InSe: Insights from Time-Domain Ab Initio Analysis

Zhao

2022

J. Phys. Chem. C

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“…Although the Heyd–Scuseria–Ernzerhof hybrid functional form (HSE06) provides more accurate prediction for most bandgap calculations, the reduced computational cost of the PBE is more appropriate for the large‐scale study performed in this work which covers multiple vdWHs with large number of atoms. PBE has also been used in multiple previous literatures to study vdWHs, [ 33,59,60,67,76–79 ] and the bandgap obtained via PBE for MoSi 2 N 4 (1.73 and 1.78 eV) [ 33,59 ] is closer to the experimental value of 1.94 eV [ 28 ] as compared to 2.30 eV [ 28 ] produced by HSE06. More importantly, the band alignment types—a key quantity that directly influence the classification of contact types and subclasses—predicted using PBE is in good agreement with that obtained using HSE06.…”

Section: Methodsmentioning

confidence: 59%

Cataloguing MoSi₂N₄ and WSi₂N₄ van der Waals Heterostructures: An Exceptional Material Platform for Excitonic Solar Cell Applications

Tho

Tang

et al. 2022

Adv Materials Inter

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2D materials van der Waals heterostructures (vdWHs) provide a revolutionary route toward high‐performance solar energy conversion devices beyond the conventional silicon‐based pn junction solar cells. Despite tremendous research progress accomplished in recent years, the searches of vdWHs with exceptional excitonic solar cell conversion efficiency and optical properties remain an open theoretical and experimental quest. Here, this study shows that the vdWH family composed of MoSi2N4 and WSi2N4 monolayers provides a compelling material platform for developing high‐performance ultrathin excitonic solar cells and photonics devices. Using first‐principle calculations, 51 types of MoSi2N4 and WSi2N4‐based [(Mo,W)Si2N4] vdWHs composed of various metallic, semimetallic, semiconducting, insulating, and topological 2D materials are constructed and classified. Intriguingly, MoSi2N4/(InSe, WSe2) are identified as Type II vdWHs with exceptional excitonic solar cell power conversion efficiency reaching well over 20%, which are competitive to state‐of‐the‐art silicon solar cells. The (Mo,W)Si2N4 vdWH family exhibits strong optical absorption in both the visible and UV regimes. Exceedingly large peak UV absorptions over 40%, approaching the maximum absorption limit of a freestanding 2D material, can be achieved in (Mo,W)Si2N4/α2‐(Mo,W)Ge2P4 vdWHs. The findings unravel the enormous potential of (Mo,W)Si2N4 vdWHs in designing ultimately compact excitonic solar cell device technology.

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“…Bandgap (in eV) comparison between the value calculated here using HSE06 and other HSE06 calculations found in the literature. [58][59][60] Discrepancies may result from different methodologies used in the approximation of the vdW potential and/or configuration of the supercells used. .72 1.39 [58] OTl 2 -GeI 2 1.83 1.45 [58] Br 2 Mg-Cl 2 Zn 5.50 5.49 [58] Cl 2 Zn-CdCl 2 5.10 5.29 [58] OTl 2 -O 2 Pt 0.62 0.86 [58] I 2 Yb-Br 2 Ge 1.30 1.04 [58] InSe/AsP 1.26 1.07 [59] HfS 2 /MoTe 2 0.59 0.35 [60] across the UMAC, the 2.2M structures predicted by the ML models lie within the domain of applicability for the model, so should be predicted with reasonable accuracy.…”

Section: Resultsmentioning

confidence: 99%

Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures

Fronzi

Isayev

Winkler

et al. 2021

Advanced Intelligent Systems

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The bandgap is one of the most fundamental properties of condensed matter. However, an accurate calculation of its value, which could potentially allow experimentalists to identify materials suitable for device applications, is very computationally expensive. Here, active machine learning algorithms are used to leverage a limited number of accurate density functional theory calculations to robustly predict the bandgap of a very large number of novel 2D heterostructures. Using this approach, a database of ≈2.2 million bandgap values for various novel 2D van der Waals heterostructures is produced.

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Electronic structure and optical properties of InSe/α-AsP van der Waals heterostructure from DFT calculations

Cited by 17 publications

References 33 publications

Strong Influence of the Anion Radius on the Passivation of Selenium Vacancy in Monolayer InSe: Insights from Time-Domain Ab Initio Analysis

Strong Influence of the Anion Radius on the Passivation of Selenium Vacancy in Monolayer InSe: Insights from Time-Domain Ab Initio Analysis

Cataloguing MoSi₂N₄ and WSi₂N₄ van der Waals Heterostructures: An Exceptional Material Platform for Excitonic Solar Cell Applications

Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures

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Electronic structure and optical properties of InSe/α-AsP van der Waals heterostructure from DFT calculations

Cited by 17 publications

References 33 publications

Strong Influence of the Anion Radius on the Passivation of Selenium Vacancy in Monolayer InSe: Insights from Time-Domain Ab Initio Analysis

Strong Influence of the Anion Radius on the Passivation of Selenium Vacancy in Monolayer InSe: Insights from Time-Domain Ab Initio Analysis

Cataloguing MoSi2N4 and WSi2N4 van der Waals Heterostructures: An Exceptional Material Platform for Excitonic Solar Cell Applications

Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures

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Product

Resources

About

Cataloguing MoSi₂N₄ and WSi₂N₄ van der Waals Heterostructures: An Exceptional Material Platform for Excitonic Solar Cell Applications