From Layers to Nanotubes: Transition Metal Disulfides TMS2

MoS2 and WS2 layered transition-metal dichalcogenides are indirect band gap semiconductors in their bulk forms. Thinned to a monolayer, they undergo a transition and become direct band gap materials. Layered structures of that kind can be folded to form nanotubes. We present here the electronic structure comparison between bulk, monolayered and tubular forms of transition metal disulfides using first-principle calculations. Our results show that armchair nanotubes remain indirect gap semiconductors, similar to the bulk system, while the zigzag nanotubes, like a monolayer, are direct gap materials, what suggests interesting potential applications in optoelectronics.Comment: published in EPJ B, 9 pages, 8 figure

Structure-Electronic Property Relationships of 2D Ruddlesden-Popper Tin- And Lead-based Iodide Perovskites

Two-dimensional (2D) halide perovskites are receiving considerable attention for applications in photovoltaics, largely due to their versatile composition and superior environmental stability over three-dimensional (3D) perovskites, but show much lower power conversion efficiencies. Hence, further understanding of the structure-property relationships of these 2D materials is crucial for improving their photovoltaic performance. Here, we investigate by means of first-principles calculations the structural and electronic properties of 2D lead and tin Ruddlesden-Popper perovskites with general formula (BA)2An-1BnI3n+1, where BA is the butylammonium organic spacer, A is either methylammonium (MA) or formamidinium (FA) cations, B represents Sn or Pb atoms, and n is the number of layers (n = 1, 2, 3, and 4). We show that the band gap progressively increases as the number of layers decreases in both Sn- and Pb-based materials. Through substituting MA by FA cations, the band gap slightly opens in the Sn systems and narrows in the Pb systems. The electron and hole carriers show small effective masses, which are lower than those of the corresponding 3D perovskites, suggesting high carrier mobilities. The structural distortion associated with the orientation of the MA or FA cations in the inorganic layers is found to be the driving force for the induced Rashba spin-splitting bands in the systems with more than one layer. From band alignment diagrams, the transfer process of the charge carriers in the 2D perovskites is found to be from smaller to higher number of layers n for electrons and oppositely for holes, in excellent agreement with experimental studies. We also find that, when interfaced with 3D analogues, the 2D perovskites could function as hole transport materials.</p

Experimental investigation on single-phase pressure losses in nuclear debris beds: Identification of flow regimes and effective diameter.

During a severe nuclear power plant accident, the degradation of the reactor core can lead to the formation of debris beds. The main accident management procedure consists in injecting water inside the reactor vessel. Nevertheless, large uncertainties remain regarding the coolability of such debris beds. Motivated by the reduction of these uncertainties, experiments have been conducted on the CALIDE facility in order to investigate single-phase pressure losses in representative debris beds. In this paper, these results are presented and analyzed in order to identify a simple single-phase flow pressure loss correlation for debris-bed-like particle beds in reflooding conditions, which cover Darcean to Weakly Turbulent flow regimes.The first part of this work is dedicated to study macro-scale pressure losses generated by debris-bed-like particle beds, i.e., high sphericity (>80%) particle beds with relatively small size dispersion (from 1 mm to 10 mm). A Darcy–Forchheimer law, involving the sum of a linear term and a quadratic deviation, with respect to filtration velocity, has been found to be relevant to describe this behavior in Darcy, Strong Inertial and Weak Turbulent regimes. It has also been observed that, in a restricted domain (Re = 15 to Re = 30) between Darcy and Weak Inertial regimes, deviation is better described by a cubic term, which corresponds to the so-called Weak Inertial regime. The second part of this work aims at identifying expressions for coefficients of linear and quadratic terms in Darcy–Forchheimer law, in order to obtain a predictive correlation. In the case of monodisperse beds, and according to the Ergun equation, they depend on the porosity of the medium, empirical constants and the diameter of the particles. Applicability of the Ergun equation for debris-bed-like particle beds has been investigated by assessing the possibility to evaluate equivalent diameters, i.e., characteristic length allowing correct predictions of linear and quadratic terms by the Ergun equation. It has been observed that the Sauter diameter of particles allows a very precise prediction of the linear term, by less than 10% in most cases, while the quadratic term can be predicted using the product of the Sauter diameter and a sphericity coefficient as an equivalent diameter, by about 15%

Experimental study of pressure drops in coarse particle beds

Motivated by uncertainty reduction in nuclear debris beds coolability, experiments have been conducted on the CALIDE facility in order to investigate single-phase pressure losses in representative debris beds, i.e., high sphericity (> 80 %) particle beds with small size dispersion (from 1 mm to 10 mm), for which no validated model exists. In this paper, experimental results are presented and analyzed in order to identify a simple correlation for single-phase flow pressure losses generated in this kind of porous media in reflooding flowing conditions, which cover Darcy to Weakly Turbulent regimes. In the literature, it has been observed that their behaviour can be accurately described by a Darcy-Forchheimer law, involving the sum of a linear term and a quadratic non-linear deviation, with respect to the filtration velocity. Expressions for the coefficients of the linear and quadratic terms are determined by assessing the possibility to evaluate equivalent diameters, i.e., characteristic lengths allowing correct predictions of the linear and quadratic terms by the Ergun equation. It has been observed that the Sauter diameter of particles allows a very precise prediction of the linear term, while the quadratic term can be predicted using the product of the Sauter diameter and a sphericity coefficient as an equivalent diameter