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This work is focused on a theoretical study of the phase stability of solid solutions in Al-Ge and Ag-Pb alloys, in which there are no intermediate phases across the whole composition range. The solubilities of the solid solutions were determined using temperature-dependent free energies of pure elements and respective Al- and Ag-rich solid solutions obtained from ab initio calculations based on density functional theory. All total energy calculations were performed by Vienna Ab initio Simulation Package (VASP) [1] with the help of Projector Augmented-wave potentials [2, 3]. Contributions of vibrational free energy and electron free energy were obtained from Phonopy package [4]. The temperatures, at which the solid solutions become stable, were estimated from in the free energy difference between solid solution and mixture of pure elements according to [5]. For Ag-Pb alloy, cluster expansion method and subsequent Monte Carlo simulations with temperature dependent expansion coefficients [6] were employed in order to calculate the phase boundary as well. Also in both cases, quasi-harmonic approximation was employed to include the effect of volume expansion. Including this effect provides results closer to experimental observations in both cases. The resulting solubilities were compared with experimental ones in phase diagrams obtained from the CALPHAD method. The results correspond very well to the experimental measurements qualitatively, however the calculated temperature values are underestimated. References [1] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); ibid. 49, 14 251 (1994). [2] P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). [3] G. Kresse and D. Joubert, Phys. Rev. 59, 1758 (1999). [4] A. Togo and I. Tanaka, Scr. Mater., 108, 1-5 (2015) [5] V. Ozolinš and M. Asta, Phys. Rev. Lett., 86, 448 (2001) [6] A. van de Walle and G. Ceder, J. of Phase Equilibria, 23, 348 (2002)

MATERIALS FOR HUMANITY (MH 21)

Computational prediction of solubility in Al-Ge and Ag-Pb alloys

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Motivation - FeCo alloys, characterized by the highest saturation magnetization, good permeability in magnetic fields, and high Curie temperatures have become indispensable materials for inductive applications such as electrical machines and motors. However, the magnetomechanical properties are ruled by complex temperature-ordering relationships. These effects have been studied experimentally and by ab initio computations, but the microstructural origin is still unconclusive. Alternatively, semi-empirical molecular dynamics (MD) can accurately describe relatively large atomic systems. Interatomic potentials for FeCo alloys are already available but focused on the study of high entropy alloys (HEA), thus there is a lack on the proper description of the thermo-mechanical characteristics. Consequently, a FeCo focused potential is required which can also become an important piece to the study of other FeCo based alloys.

A second nearest-neighbor embedded atom method interatomic potential for Fe-Co alloys

We have performed a quantum-mechanical study of a series of stoichiometric Ni2MnSn structures focusing on pressure-induced changes in their magnetic properties. Motivated by the facts that (i) our calculations give the total magnetic moment of the defect-free stoichiometric Ni2MnSn higher than our experimental value by 12.8% and (ii) the magnetic state is predicted to be more sensitive to hydrostatic pressures than seen in our measurements, our study focused on the role of point defects, in particular Mn-Ni, Mn-Sn and Ni-Sn swaps in the stoichiometric Ni2MnSn. For most defect types we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling between (i) the swapped Mn atoms and (ii) those on the Mn sublattice. Our calculations show that the swapped Mn atoms can lead to magnetic moments nearly twice smaller than those in the defect-free Ni2MnSn. Further, the defect-containing states exhibit pressure-induced changes up to three times larger (but also smaller) than those in the defect-free Ni2MnSn. Importantly, we find both qualitative and quantitative differences in the pressure-induced changes of magnetic moments of individual atoms even for the same global magnetic state. Lastly, despite of the fact that the FM-coupled and AFM-coupled states have often very similar formation energies (the differences only amount to a few meV per atom), their structural and magnetic properties can be very different.

The impact of pressure and point defects on magnetism in austenitic stoichiometric Ni2MnSn

How to produce starch-based plastics with better mechanical, thermal and barrier properties suitable for food packaging applications.

Incorporation of TiO 2 Nanoparticles in Starch Based Bioplastics for Food Packaging Applications

1) Lignin is a complex polymer found in plants as well as a common by-product from the paper mills. Due to its abundant phenol groups, lignin is often exploited for UV capabilities1,2 . 2) Nanodiamonds (ND) are the result of controlled explosion that were discovered to have promising potential. 3) Lignin and ND were functionalised and coupled as a complex for sunscreen actives (Fig. 1). The relationship and enhanced performances were investigated.

Exploiting industrial waste for UV blocking applications

Anode materials required basic properties like metallic structure, fast and easy diffusion and low redox potential (OCV). Recently, the novel two-dimensional polyalanine C3N predicated as a promising and alternate anode material for LIB at the place of graphite. C3N is a two-dimensional sp 2 hybridized semiconductor material. In our work by using first principles approach, we proposed the C3N/Graphene, C3N/Graphene_BL and BL_C3N/Graphene multilayer heterostructure. For all these multilayer heterostructure, we are able to attain specific capacity in the range of 581 - 484 mAh/gm. Due to small interlayer distance (3.15 Å) as compare to graphite delivers the volume expansion in the range of 18 - 20 %.

First Principles study of sp2 hybridized C3N/Graphene multilayer heterostructure as a promising anode for Li-ion Battery

Typical fabrication methods used for laboratory-scale (<1 cm2) investigations of perovskite solar cells do not scale to large-area (>100 cm2) modules required for commercial application- with crystallization control of the active perovskite absorber being particularly challenging. Here, we show that the addition of alkali salts Cs+ and K+ to the perovskite precursor ink used in the scalable slot-die coating can be exploited to control the crystallization of Cs0.15FA0.85Pb(I0.83Br0.17)3 (CsFA), allowing for large-area fabrication of homogeneous and highly crystalline perovskite films. X-ray photoelectron spectroscopy analysis reveals segregation of potassium ions (K+) at the SnO2/perovskite interface, confirming that the additive initially forms nanoclusters in the precursor solution which serves as nucleation sites for subsequent bottom-up crystallization of the perovskite. The highest efficiencies are achieved with the K+ additive: the champion small cell PCE is 18.94% (0.09 cm2) and the mini-module efficiency is 16.22 % at an active area of 57.5 cm2- the highest efficiencies achieved for slot-die coated methylammonium-free perovskites. The small area devices show significantly enhanced operational stability compared to additive-free controls retaining ~72 % of its initial PCE after 426 days (10,224 h) in 30 % relative humidity (RH) and retaining 82% and 54 % of initial PCE after 1,150 h and 958 h at 65 °C and 85 °C. Later, K(add)-CsFA additive based perovskite minimodule retains ~82% of its initial PCE after 200 days (4,800 h) under 30 % RH and the perovskite solar module retains ~50 % of its initial PCE after 560 h without encapsulation under continuous illumination in the dry air environment. We believe that such a controlled “bottom-up crystallization” approach for perovskite film formation is a promising approach for scalability and reproducibility, key for industrializing perovskite photovoltaic technology.

Functional additive approach for highly efficient slot-die coated perovskite solar cells

Simultaneous improvement of composite strength and toughness has been being in challenge for material researchers for more than a few decades. With natural inspiration and understanding of the nanoscale structure-processing-property relationships, this work presents polymer nanocomposites which were incorporated with the newly-developed filler, composed of three parts synergistically function to improve the mechanical performance of the composite. The filler was designed with (a) the rigid part as inner core and (b) the soft-ductile segment which firmly bonds to the inner core as a middle layer and terminated with (c) the active functional groups, strongly bonding to matrix system. The developed filler showed the synergetic effect of each segment to enhance both strength and toughness of the nanocomposite. One of the studied system is epoxy composite; with only 1 wt% of the newly-developed filler in the epoxy matrix, the impact resistance and the KIc respectively increases ~80%, and ~20%, as compared to the neat epoxy resin. The elongation at break and the maximum strength increased more than 100% and ~50%, respectively. The mechanism of mechanical enhancement was also investigated. The phenomenon indicates that the newly-invented filler can solve the challenge mentioned above and it can be an excellent alternative for the future advanced material industry.

Core-Shell Fillers for Simultaneous Enhancement of Mechanical Performance of Polymer Composites

Electronic structures and complex optical constants including dielectric functions, complex optical conductivities and absorption coefficients of a series of CdSe-based nanoplatelets (NPLs) films are simultaneously unveiled by spectroscopic ellipsometry techniques. Based on our experimental results, the incremental monolayer-thickness in thicker NPLs not only boosts the complex optical constants but also enhances the amplitude of coupling strength of the lowest excitonic transition mainly due to the higher inorganic volume fraction and the improved surface passivation. Overall, the broad tunability of complex optical features by simply controlling the growth of vertical thickness will pave a new path for the design of the next-generation NPLs-containing photonics devices.

Unraveling of Complex Optical Features of Neat Cadmium Selenide Nanoplatelets Thin Films for Next-generation Photonic Devices

Recent years witnessed a significant volume of research for understanding the simple physics in photodetection and its applications in energy and sustainability. Photodetectors are useful in variety of applications from consumer electronic devices to industrial and environmental monitoring, flame and gas sensing, space communication, proximity sensors, missile technology etc to name a few. The possibility of engineerable band gap brought semiconducting TMDC MoS2 as one of the prominent among the 2D layered material family for photodetection and gas sensing applications. In my presentation, I will explain the structural and optical features of the MoS2/AlN heterostructure device fabricated through pulsed laser ablation. A few layers of MoS2 were grown on commercially procured and AlN templated Si wafer in an evacuated PLD chamber by ablating locally prepared MoS2 target with KrF excimer laser. Both photovoltaic and photothermal responses are to be analyzed to account for the observed intensity-modulated and wavelength-dependent photoswitching in MoS2/AlN heterostructures. The self-powered response obtained in the device was attributed to the large difference in band gap values of the complementary materials in the binary system, their band alignment, and band bending. Raman spectrum analysis, XPS, XRR, photodetection, etc will be presented to reveal the physical features and structural characteristics of the heterostructure. A detailed account of the photodetection and switching mechanism will also be discussed. 
Acknowledgment
Pius acknowledges the research grant TARE (TAR/2020/000241) by Science and Engineering Research Board (SERB), DST, Govt. of India to carry out research at Material Research Centre, Indian Institute of Science Bangalore.
Reference
[1] Clark, Jenny, and Guglielmo Lanzani. Nature Photonics 4, no. 7 (2010): 438-446.
[2] Fang, Huajing, Cheng Zheng, Liangliang Wu, Yi Li, Jian Cai, Mingxiang Hu, Xiaosheng Fang, Rong Ma, Qing Wang, and Hong Wang. Advanced Functional Materials 29, no. 20 (2019): 1809013.
[3]Lu, Xiaowei, Peng Jiang, and Xinhe Bao. Nature Communications 10, no. 1 (2019): 1-7.
[4][Singh Deependra Kumar, Rohit Pant, Arun Malla Chowdhury, Basanta Roul, Karuna Kar Nanda, and Saluru Baba Krupanidhi. ACS Applied Electronic Materials 2, no. 4 (2020): 944-953.


Photoswitching and self-powered response in PLD grown MoS2/AlN heterostructure photodetector

To date, many different techniques have been developed to fulfill the increasing demand for 3D representation of information, e.g. in optical security, and virtual reality applications. While holography provides both amplitude and phase information for the reconstruction of the 3D light field, it requires coherent laser sources and suffers from speckles. Here, we developed a simple color-filtering microlens to control both the propagating phase and colors simultaneously, working with incoherent white light sources. Fabricated by two-photon polymerization (2PP) 3D laser printing, our color-filtering microlenses can achieve colorful focal spots at different “floating heights”, when illuminated with incoherent white light source. Meanwhile, it appears like a color prints consisting of bright colorful spots when inspected directly under common microscopy. By arranging the floating colorful spots in 3D space, we designed two metasurfaces, showing the radially and spirally unfolded “optical fireworks” when continuously tunning the focus of microscope. Due to the flexibility in controlling the propagating phase, spectrum, and “floating heights”, our color-filtering microlenses could find broad applications in passive optical security labels and conformal metasurfaces.

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Computational prediction of solubility in Al-Ge and Ag-Pb alloys

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