Advanced Progress of Organic Photovoltaics

Wu, Xianren; Zhang, Yuanpeng; Shi, Kaihang; Zhang, Fujun

doi:10.3390/en16031375

Cited by 2 publications

(1 citation statement)

References 9 publications

(20 reference statements)

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“…For instance, in [60], the authors produce a 4-ion ring graph by subtracting two interacting dimers from an all-to-all coupling. Likewise, in [61], the technique of driving multiple modes is extended to 6-and 8-ion systems to generate nearest-neighbor interactions on a sphere and a hypersphere, respectively. Such linear combinations of exactly solvable models illustrate the flexibility of interactions which are accessible with global beams.…”

Section: Interacting Dimer Modelmentioning

confidence: 99%

Interaction graph engineering in trapped-ion quantum simulators with global drives

Kyprianidis,

Rasmusson,

Richerme

2024

New J. Phys.

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Trapped-ion quantum simulators have demonstrated a long history of studying the physics of interacting spin-lattice systems using globally addressed entangling operations. Yet despite the multitude of studies so far, most have been limited to studying variants of the same spin interaction model, namely an Ising model with power-law decay in the couplings. Here, we demonstrate that much broader classes of effective spin-spin interactions are achievable using exclusively global driving fields. Specifically, we find that these new categories of interaction graphs become achievable with perfect or near-perfect theoretical fidelity by tailoring the coupling of the driving fields to each vibrational mode of the ion crystal. Given the relation between the ion crystal vibrational modes and the accessible interaction graphs, we show how the accessible interaction graph set can be further expanded by shaping the trapping potential to include specific anharmonic terms. Finally, we derive a rigorous test to determine whether a desired interaction graph is accessible using only globally driven fields. These tools broaden the reach of trapped-ion quantum simulators so that they may more easily address open questions in materials science and quantum chemistry.

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Section: Interacting Dimer Modelmentioning

confidence: 99%

Interaction graph engineering in trapped-ion quantum simulators with global drives

Kyprianidis,

Rasmusson,

Richerme

2024

New J. Phys.

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A universal platform of molecular orbital energy level prediction and molecular design for organic materials

Huang,

Peng,

Liang

et al. 2024

Preprint

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The design and optimization of organic materials with the specific functions for organic photovoltaic cells (OPV), organic light-emitting diodes (OLED), and organic photodetectors (OPD) with the customized performance are currently the time-consuming and costly process. Therefore, a molecular orbital energy level prediction platform for organic materials is established by utilizing the eXtreme Gradient Boosting (XGBT) algorithm and Klekota-Roth fingerprint (KRFP) in this study. And the prediction performance of prediction platform for predicting the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of organic materials is characterized, which shows the accuracy is 99.0% and 97.5%, R is 0.88 and 0.93, RMSE is 0.077 and 0.126, MAE is 0.057 and 0.090, and MAPE is 0.01 and 0.025 in the training and test datasets, respectively. More importantly, thirteen key fragments are screened and their impact on HOMO and LUMO in organic materials is analyzed. Apparently, fluoromethane fragments can reduce HOMO and raise LUMO in organic materials, while Cycopropane fragments were observed to elevate HOMO and decrease LUMO. Based on the findings, Y6 molecules is modified to design four new Y6 derivatives, including Y6-DT, Y6-TF, Y6-TDF, and Y6-DFT for adjusting bandgap of organic materials. And the value difference of HOMO or LUMO in the new designed molecules between predicted by the platform and calculated by DFT is only below 5%. It is noteworthy that the platform prediction only costs an average time of 0.1 s. Moreover, this prediction platform also verifies the reported results in OLED and OPD-related literature, showing that the predicted accuracy is higher than 88.1%, the errors are limited to within 11.9%. All of these confirm the establishment of a cost-effective universal platform with high performance for accurately predicting and regulating the energy levels in organic materials.

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Advanced Progress of Organic Photovoltaics

Abstract: Modern civilization and economic development of humankind have been largely based on the exploitation and utilization of fossil energy [...]

Cited by 2 publications

References 9 publications

Interaction graph engineering in trapped-ion quantum simulators with global drives

Interaction graph engineering in trapped-ion quantum simulators with global drives

A universal platform of molecular orbital energy level prediction and molecular design for organic materials

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