Laboratoire d'ingenierie moleculaire des nanomateriaux optoelectroniques

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Transparency and Morphology Control of Cu2O Photocathodes via an in Situ Electroconversion

Marina Caroline Michèle Caretti, Linda Lazouni, Simon Nussbaum, Dan Ren, Kevin Sivula, Rebekah Anne Wells, Meng Xia

2022

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An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 bulk solids and how water solvation processes occur on WO3 and WSe2 facets are nowadays characterized by a noticeable lack of knowledge. Herein, forefront Density Functional Theory-based molecular dynamics have been conducted for assessing the role of an explicit water environment in the characterization of solid surfaces. Water at the interface and H-bonds environment, as well as WO3 and WSe2 surface activity, will be described in terms of surface wettability and interfacial water dynamics, revealing the relevance of treating explicitly liquid water and its dynamics in assessing catalytic features. We provide pieces of evidence of the hydrophobic character shown by (001)-WO3 and (100)-WSe2 facets. A preferential in-plane hydration structure of the first water layer has been detected at both (001)-WO3 and (100)-WSe2 water interface, in which the electric dipole moment of water molecules is re-oriented in a sort of 2-dimensional H-bond network. Bulk property calculations of WO3 and WSe2 are also provided.

ELSEVIER2022

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Accounting for Optical Generation in the Quasi-Neutral Regions of Perovskite Solar Cells

Parnian Ferdowsi, Farzan Jazaeri, Michael Saliba, Jean-Michel Sallese

Predicting the performance of solar cells though analytical models is important for the theory-guided optimization of these devices. Earlier models neglect the impact of the optical generation in the quasi-neutral regions of a perovskite solar cell. Here, a new model is developed that takes optical generation in these regions into account. The model includes the full depletion approximation and the drift-diffusion transport mechanisms. A comparison with earlier models demonstrates the improved predictive power of the developed model. In addition, the accuracy of the model was assessed by comparing it prediction to experimental data obtained from working devices.

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2022

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