High-Throughput Computational Screening of Vertical 2D van der Waals Heterostructures for High-efficiency Excitonic Solar Cells

Linghu, Jiajun; Yang, Tong; Luo, Yong Zheng; Yang, Ming; Zhou, Jun; Shen, Lei; Feng, Yuan Ping

doi:10.1021/acsami.8b09454

Cited by 83 publications

(100 citation statements)

References 60 publications

(85 reference statements)

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“…Other approaches have been recently reported based on the complex refractive index, carrier density, scattering mechanisms, and the particulars of device structure. 22,23 Still others have considered hypothetical or yet-unrealized materials, as in the screening of millions of organic molecular motifs, 24 hundreds of van der Waals heterostructures, 25 or dozens of elpasolite halides. 26 Here we focus on proxies that involve only intrinsic materials properties which are relatively easily computed in order to identify promising PV absorber candidates from among most of the corpus of known, ordered, valence-precise (closed-shell) inorganic crystals.…”

Section: Introductionmentioning

confidence: 99%

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

2019

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Approximately 33,000 valence-precise, ordered, inorganic compounds tabulated in the Inorganic Crystal Structures Database have been screened for their potential as photovoltaic (PV) absorbers. This has been accomplished through the use of proxies for charge carrier mobilities and optical absorption properties from electronic structure calculations, in addition to constraints on thermodynamic stability. Preliminary screening of computed properties tabulated in the Materials Project database, with subsequent high(er)-fidelity electronic structure calculations of optical properties and band gap corrections indicate ≈200 known compounds on or near the convex hull which exhibit Spectroscopic Limited Maximum Efficiency (SLME) in excess of 25 % for a 500 nm thin film, in addition to possessing low effective masses for both electrons and holes. Among the predicted high-performers are nearly all the known commercial inorganic thin-film PV materials as well as several previously unexplored candidates. The new candidates are drawn from a diversity of chemical and structural families, including many chalcogenides and pnictides as well as anti-perovskites, skutterudites, and semiconducting intermetallics. Carrier effective masses, SLME, corrected band gaps, and other relevant information for ≈800 compounds are made available for further analyses via the Materials Project MPContribs Framework. Supporting Information Computed parameters for the ≈800 candidate phases, and further methodological details. Additionally, structured digital datasets of computed absorption spectra, densities of states, SLME, effective masses, and a list of all ≈33,000 phases which were screened are available at https://materialsproject.org/mpcontribs/ScreeningInorganicPV.

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Section: Introductionmentioning

confidence: 99%

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

2019

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“…It is reasonable to expect that the build‐in electric field will affect the charge separation and transfer, since the electronic state energy will be changed . It is of interest that Janus MoSSe provides a new choice for design of novel and efficient photocatalytic and photovoltaic materials, with high light–energy conversion efficiency characterized by extended excited‐state lifetimes . Once Janus MoSSe is stacked on top of MoS 2 , MoSSe/MoS 2 vdW heterostructures, the interface pattern finds two possibilities, Figure a.…”

Section: Photoexcitation Dynamics Of Chargr Carriersmentioning

confidence: 99%

“…However, difficult requirements of the currently employed epitaxial technique and the limitation of abundance of some elements have impeded the economic viability and the widespread application of the photovoltaic technology. In view of designing light‐weight, flexible, and highly efficient photovoltaic devices, van der Waals (vdW) heterostructures of dissimilar 2D materials arise . In the light of strong light–matter interaction, spatial indirect geometry, and large driving force, vdW heterostructures‐based photovoltaic systems with high power conversion efficiency (PCE) have been attracting extensive attention.…”

Section: Introductionmentioning

confidence: 99%

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Wei

Huang

Dai

2019

WIREs Comput Mol Sci

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Solar energy bears great potential in the substitution of conventional fossil fuels to enable a sustainable world. In order to harness and use solar energy, photocatalytic and photovoltaic systems made of semiconductor materials have been developed to convert sunlight into energy (electricity) based on the photoelectrochemical effects.Photoelectric events are related with the light-energy (electricity) conversion process, including photon absorption, photoexcited charge carrier separation and recombination, charge carrier transport, and photocurrent generation, as well as electron plasmonic resonance. We focus on the recent state-of-the-art simulation methods correspondingly mimicking these photogenerated charge carrier behaviors, taking electron-phonon, electron-exciton, and exciton-exciton interactions into account. Results can be obtained from the standard density function theory (DFT) for ground-state properties, many-body perturbation theory for band gap renormalization and optical absorption, time-domain DFT in combination with nonadiabatic molecular dynamics for photoexcitation dynamics, nonequilibrium Green's function and self-consistent theory for charge carrier transport properties, and classical Maxwell's equations in discrete dipole approximation for localized surface plasmon resonance absorption and near-field enhancement. In combination of the results from these simulation methods, a complete and consistent picture describing the fundamental photoelectric process in light-energy (electricity) conversion could be obtained. Simulation results offer guidelines for experimental efforts and provide new basic insights into the underlying mechanisms and the design principles for next-generation photocatalytic and photovoltaic devices of high solar light utilization efficiency.

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“…Besides, the assembly of 2D LDH with 2D/3D graphene and analogus layered material is analogous to the construction of LEGO bricks, through the interplanar vanderWaals or electrostatic attractions providing stabilized and dangling‐bond‐free surfaces, which is devoid of inherent surface states inside the band gap and thus expected to outline super Schottky, type‐II and p‐n junction for favorable band allocation and exciton charge separation in PC/PEC water splitting process [71–74] . Accordingly, heterostructure formed by rational intermixing of 2D LDH with diverse 2D or 3D graphene and analogus materials could efficiently merge multi‐functionalities, recompense discrete shortcomings, endows novel properties, and directed to radically improve the catalytic activity along with stability in energy‐associated applications [75–80] …”

Section: Introductionmentioning

confidence: 99%

Recent Progress in LDH@Graphene and Analogous Heterostructures for Highly Active and Stable Photocatalytic and Photoelectrochemical Water Splitting

Nayak

2021

Chemistry An Asian Journal

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Photocatalytic (PC) and photoelectrochemical (PEC) water splitting is a plethora of green technological process, which transforms copiously available photon energy into valuable chemical energy. With the augmentation of modern civilization, developmental process of novel semiconductor photocatalysts proceeded at a sweltering rate, but the overall energy conversion efficiency of semiconductor photocatalysts in PC/PEC is moderately poor owing to the instability ariseing from the photocorrosion and messy charge configuration. Particularly, layered double hydroxides (LDHs) as reassuring multifunctional photocatalysts, turned out to be intensively investigated owing to the lamellar structure and exceptional physico‐chemical properties. However, major drawbacks of LDHs material are its low conductivity, sluggish mass transfer and structural instability in acidic media, which hinder their applicability and stability. To surmount these obstacles, the formation of LDH@graphene and analogus heterostructures could proficiently amalgamate multi‐functionalities, compensate distinct shortcomings, and endow novel properties, which ensure effective charge separation to result in stability and superior catalytic activities. Herein, we aim to summarize the currently updated synthetic strategies used to design heterostructures of 2D LDHs with 2D/3D graphene and graphene analogus material as graphitic carbon nitride (g‐C3N4), and MoS2 as mediator, or interlayer support, or co‐catalyst or vice versa for superior PC/PEC water splitting activities along with long‐term stabilities. Furthermore, latest characterization technique measuring the stability along with variant interface mode for imparting charge separation in LDH@graphene and graphene analogus heterostructure has been identified in this field of research with understanding the intrinsic structural features and activities.

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High-Throughput Computational Screening of Vertical 2D van der Waals Heterostructures for High-efficiency Excitonic Solar Cells

Cited by 83 publications

References 60 publications

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations

Recent Progress in LDH@Graphene and Analogous Heterostructures for Highly Active and Stable Photocatalytic and Photoelectrochemical Water Splitting

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