The importance of back contact modification in Cu2ZnSnSe4 solar cells: The role of a thin MoO2 layer

Cu2ZnSn(SxSe1-x)4 (CZTSSe) photovoltaic absorbers could be the earth-abundant and low toxicity replacement for the already commercialized CuIn1-xGaxSe2 (CIGS) thin film technology. In order to make this possible, specific research efforts applied to the bulk, front and back interfaces must be performed with the aim of improving CZTSSe performance. In this paper the importance of back contact modification to obtain high efficiency Cu2ZnSnSe4 (CZTSe) solar cells and to increase a paramount and limiting parameter such as VOC is highlighted. Several Mo configurations (monolayer, bi-layer and tri-layer) with different electrical and morphological properties are investigated in CZTSe solar cells. An optimum tri-layer configuration in order to minimize overselenization of the back contact during thermal annealing while keeping reasonable electrical features is defined. Additionally, a thin intermediate MoO2 layer that results in a very effective barrier against selenization and innovative way to efficiently assist in the CZTSe absorber sintering is introduced. The use of this layer enhances grain growth and subsequently the efficiency of solar cells increases via major VOC and FF improvement. An efficiency increase from 7.2% to 9.5% is obtained using a Mo tri-layer with a 20 nm intermediate MoO2 layerThis research was supported by the Framework 7 program under the project KESTCELLS (FP7-PEOPLE-2012-ITN-316488), by MINECO (Ministerio de Economía y Competitividad de España) under the SUNBEAM project (ENE2013-49136-C4-1-R), and by European Regional Development Founds (ERDF, FEDER Programa Competitivitat de Catalunya 2007–2013). Authors from IREC and the University of Barcelona belong to the M-2E (Electronic Materials for Energy) Consolidated Research Group and the XaRMAE Network of Excellence on Materials for Energy of the “Generalitat de Catalunya”. M.E-R. thanks the MINECO for the FPI-MINECO (BES-2011-045774), Y.S. for the PTA fellowship (PTA2012-7852-A), SG for the FPI fellowship (BES-2014-068533), M.P. for the MINECO postdoctoral fellow (FPDI-2013-18968), E.S. and R.C. for the “Ramon y Cajal” fellowship (RYC-2011-09212) and (RYC-2011-08521) respectively, and H.X. thanks the “China Scholarship Council” fellowship (CSC Nº 201206340113

Diffusion Monte Carlo Study of Para -Diiodobenzene Polymorphism Revisited

We revisit our investigation of the diffusion Monte Carlo (DMC) simulation of p-DIB molecular crystal polymorphism. [J. Phys. Chem. Lett. 2010, 1, 1789-1794] We perform, for the first time, a rigorous study of finite-size effects and choice of nodal surface on the prediction of polymorph stability in molecular crystals using fixed-node DMC. Our calculations are the largest which are currently feasible using the resources of the K computer and provide insights into the formidable challenge of predicting such properties from first principles. In particular, we show that finite-size effects can influence the trial nodal surface of a small (1×1×1) simulation cell considerably. We therefore repeated our DMC simulations with a 1×3×3 simulation cell, which is the largest such calculation to date. We used a DFT nodal surface generated with the PBE functional and we accumulated statistical samples with ∼6.4×105 core-hours for each polymorph. Our final results predict a polymorph stability consistent with experiment, but indicate that results in our previous paper were somewhat fortuitous. We analyze the finite-size errors using model periodic Coulomb (MPC) interactions and kinetic energy corrections, according to the CCMH scheme of Chiesa, Ceperley, Martin, and Holzmann. We investigate the dependence of the finite-size errors on different aspect ratios of the simulation cell (k-mesh convergence) in order to understand how to choose an appropriate ratio for the DMC calculations. Even in the most expensive simulations currently possible, we show that the finite size errors in the DMC total energies are far larger than the energy difference between the two polymorphs, although error cancellation means that the polymorph prediction is accurate. Finally, we found that the T-move scheme is essential for these massive DMC simulations in order to circumvent population explosions and large time-step biases.Chemistry and Chemical Biolog

Is 2-naphthol isomorphous with 2-fluoronaphthalene or with naphthalene?

y means of X-ray diffraction and thermal analysis on the systems 2-fluoro- naphthalene - 2-naphthol and naphthalene - 2-naphthol, it is shown that the form in which 2-naphthol crystallizes from the melt is identifiable with the typical form of naphthalene. Thus, there is second compound in the naphthalenic series for which this form proves to be more stable than the structurally bordering one preferred by 2- fluoronaphthalene and most of the simple β-substituted derivatives

Binary system neopentylglycol/pentaerythritol

The experimental phase diagram of the compounds neopentylglycol (NPG)/p-entaerythritol (PE) has been remodeled due to the existence of a new intermediate cubic phase. The thermal and X-Ray measurements have pointed out different equilibrium domains and five invariant lines