A van der Waals heterojunction based on monolayers of MoS2 and WSe2 for overall solar water splitting.

Solar water splitting (SWS) has been widely studied as a promising technology for generating carbon-free hydrogen. In this article, we propose an unassisted SWS system based on van der Waals heterojunctions using monolayers of transition metal dichalcogenides as active core materials. This architecture, with its small band gap materials and high surface/volume ratio, has an intrinsic type-II band alignment that offers many advantages, such as direct Z-scheme configuration and wide absorption. To estimate the solar-to-hydrogen (STH) efficiency of the system, we developed a multiphysics model. While electronic and optical properties are computed with ab initio calculations, we implemented the detailed balance method and the Butler-Volmer kinetics to simulate the photoelectrochemical behaviour. Under realistic operating conditions, the system achieves a STH efficiency greater than 15%, which is higher than the critical 10% efficiency required to make SWS economically viable. Since our system is wireless and requires simple manufacturing processes (exfoliation), this result is remarkable.

Impact of Electron-Phonon Scattering on Optical Properties of CH3NH3PbI3 Hybrid Perovskite Material.

We numerically investigate the impact of electron-phonon scattering on the optical properties of a perovskite material (CH3NH3PbI3). Using nonequilibrium Green function formalism, we calculate the local density of states for several values of the electron-phonon scattering strength. We report an Urbach-like penetration of the density of states in the band gap due to scattering. A physical analytical model allows us to attribute this behavior to a multiphonon process. Values of Urbach energy up to 9.5 meV are obtained, meaning that scattering contribution to the total experimental Urbach energy of 15 meV is quite important. We also show that the open-circuit voltage V oc, for a solar cell assuming such a material as an absorber, depends on the scattering strength. V oc loss increases with the scattering strength, up to 41 mV. Finally, an unexpected result of this study, is that the impact of electron-phonon scattering on Urbach tail and V oc increases with the phonon energy. This low value in perovskite (8 meV) is therefore an advantage for photovoltaic applications.

Quantum Treatment of Inelastic Interactions for the Modeling of Nanowire Field-Effect Transistors.

During the last decades, the Nonequilibrium Green's function (NEGF) formalism has been proposed to develop nano-scaled device-simulation tools since it is especially convenient to deal with open device systems on a quantum-mechanical base and allows the treatment of inelastic scattering. In particular, it is able to account for inelastic effects on the electronic and thermal current, originating from the interactions of electron-phonon and phonon-phonon, respectively. However, the treatment of inelastic mechanisms within the NEGF framework usually relies on a numerically expensive scheme, implementing the self-consistent Born approximation (SCBA). In this article, we review an alternative approach, the so-called Lowest Order Approximation (LOA), which is realized by a rescaling technique and coupled with Padé approximants, to efficiently model inelastic scattering in nanostructures. Its main advantage is to provide a numerically efficient and physically meaningful quantum treatment of scattering processes. This approach is successfully applied to the three-dimensional (3D) atomistic quantum transport OMEN code to study the impact of electron-phonon and anharmonic phonon-phonon scattering in nanowire field-effect transistors. A reduction of the computational time by about ×6 for the electronic current and ×2 for the thermal current calculation is obtained. We also review the possibility to apply the first-order Richardson extrapolation to the Padé N/N - 1 sequence in order to accelerate the convergence of divergent LOA series. More in general, the reviewed approach shows the potentiality to significantly and systematically lighten the computational burden associated to the atomistic quantum simulations of dissipative transport in realistic 3D systems.

Material challenges for solar cells in the twenty-first century: directions in emerging technologies.

Photovoltaic generation has stepped up within the last decade from outsider status to one of the important contributors of the ongoing energy transition, with about 1.7% of world electricity provided by solar cells. Progress in materials and production processes has played an important part in this development. Yet, there are many challenges before photovoltaics could provide clean, abundant, and cheap energy. Here, we review this research direction, with a focus on the results obtained within a Japan-French cooperation program, NextPV, working on promising solar cell technologies. The cooperation was focused on efficient photovoltaic devices, such as multijunction, ultrathin, intermediate band, and hot-carrier solar cells, and on printable solar cell materials such as colloidal quantum dots.

Flexible Photodiodes Based on Nitride Core/Shell p-n Junction Nanowires.

A flexible nitride p-n photodiode is demonstrated. The device consists of a composite nanowire/polymer membrane transferred onto a flexible substrate. The active element for light sensing is a vertical array of core/shell p-n junction nanowires containing InGaN/GaN quantum wells grown by MOVPE. Electron/hole generation and transport in core/shell nanowires are modeled within nonequilibrium Green function formalism showing a good agreement with experimental results. Fully flexible transparent contacts based on a silver nanowire network are used for device fabrication, which allows bending the detector to a few millimeter curvature radius without damage. The detector shows a photoresponse at wavelengths shorter than 430 nm with a peak responsivity of 0.096 A/W at 370 nm under zero bias. The operation speed for a 0.3 × 0.3 cm2 detector patch was tested between 4 Hz and 2 kHz. The -3 dB cutoff was found to be ∼35 Hz, which is faster than the operation speed for typical photoconductive detectors and which is compatible with UV monitoring applications.