arXiv subjects

Kushal Bagchi

Publications and source records attributed to Kushal Bagchi.

6 recordsLinked to original sources

arXiv2026

Controlling Structure and Properties of Vapor-Deposited Glasses of Organic Semiconductors: Recent Advances and Challenges

The last decade has seen great progress in manipulating the structure of vapor-deposited glasses of organic semiconductors. By varying the substrate temperature during deposition, glasses with a wide range of density and molecular orientation can be prepared from a given molecule. We review recent studies that show the structure of vapor-deposited glasses can be tuned to significantly improve the external quantum efficiency and lifetime of OLEDs (organic light emitting diodes). We highlight the ability of molecular simulations to reproduce experimentally observed structures, setting the stage for in-silico design of vapor-deposited glasses in the coming decade. Finally, we identify research opportunities for improving the properties of organic semiconductors by controlling the structure of vapor-deposited glasses.

cond-mat.soft↗

arXiv2026

Over what length scale does an inorganic substrate perturb the structure of a glassy organic semiconductor?

While the bulk structure of vapor-deposited glasses has been extensively studied, structure at buried interfaces has received little attention, despite being important for organic electronic applications. To learn about glass structure at buried interfaces, we study the structure of vapor-deposited glasses of the organic semiconductor DSA-Ph (1,4-di-[4-(N,N-diphenyl)amino]styryl-benzene) as a function of film thickness; structure is probed with grazing incidence X-ray scattering. We deposit on silicon and gold substrates and span a film thickness range of 10-600 nm. Our experiments demonstrate that interfacial molecular packing in vapor-deposited glasses of DSA-Ph is more disordered compared to the bulk. At a deposition temperature near room temperature, we estimate ~ 8 nm near the substrate can have modified molecular packing. Molecular dynamics simulations of a coarse-grained representation of DSA-Ph reveal a similar length scale. In both the simulations and the experiments, deposition temperature controls glass structure beyond this interfacial layer of a few nanometers.

cond-mat.mtrl-sci↗

arXiv2026

Stable Glasses of Organic Semiconductor Resist Crystallization

The instability of glassy solids poses a key limitation to their use in several technological applications. Well-packed organic glasses, prepared by physical vapor deposition (PVD), have drawn attention recently because they can exhibit significantly higher thermal and chemical stability than glasses prepared from more traditional routes. We show here that PVD glasses can also show enhanced resistance to crystallization. By controlling the deposition temperature, resistance towards crystallization can be enhanced by at least a factor of ten in PVD glasses of the model organic semiconductor Alq3 (Tris(8-hydroxyquinolinato) aluminum). PVD glasses of Alq3 first transform into a supercooled liquid before crystallizing. By controlling the deposition temperature, we increase the glass to liquid transformation time thereby also increasing the overall time for crystallization. We thus demonstrate a new strategy to stabilize glasses of organic semiconductors against crystallization, which is a common failure mechanism in OLED (organic light emitting diode) devices.

cond-mat.mtrl-sci↗

arXiv2026

Martensitic-like transition between liquid crystalline and crystalline phases of prototypical discotic organic semiconductor

Phase transitions between crystalline solids occur either through the nucleation and growth mechanism, a process that is slow and destructive or through the diffusion-less and order preserving Martensitic route. In both organic and inorganic materials, Martensitic transformations are known to occur only between phases with crystalline symmetry. We demonstrate here that for canonical discotic organic semiconductor HAT6, the transition between the liquid crystalline columnar hexagonal phase (ColH) and the crystalline solid can occur through a mechanism that exhibits the hallmarks of Martensitic transformations: orientational correlations between parent and daughter phases, structural reversibility, and ultrafast kinetics. To access Martensitic-like solidification, the ColH phase of HAT6 is biaxially aligned in lithographically defined microchannels and crystallization is induced on deep supercooling. The transition mechanism is studied using a combination of polarized optical microscopy and X-ray scattering. At the largest accessible supercooling, the ColH - Crystal phase transition occurs at speeds of ~100 micrometer/s, a value that is seven orders of magnitude greater than the theoretical prediction for growth from isotropic melts. Our work suggests that Martensitic-like transformations can occur even between liquid crystals and crystals and are therefore more general than previously believed. Further, our work demonstrates that Martensitic-like transformations of anchored liquid crystals can be used to grow biaxially aligned crystals of organic molecules over arbitrarily long distances. As lattice alignment over large areas is desirable for devices like field-effect transistors and as several high-performance molecular semiconductors exhibit a ColH phase, our results hold general significance for organic electronics.

cond-mat.mtrl-sci↗

arXiv2021

Vapor deposition rate modifies anisotropic glassy structure of an anthracene-based organic semiconductor

We control the anisotropic molecular packing of vapor-deposited glasses of ABH113, a deuterated anthracene derivative with promise for future OLED materials, by changing the deposition rate and substrate temperature at which they are prepared. We find that, at substrate temperatures from 0.65Tg to 0.92Tg, deposition rate significantly modifies the orientational order in the vapor-deposited glasses as characterized by X-ray scattering and birefringence. Both measures of anisotropic order can be described by a single deposition rate-substrate temperature superposition (RTS). This supports the applicability of the surface equilibration mechanism and generalizes the RTS principle from previous model systems with liquid crystalline order to non-mesogenic organic semiconductors. We find that vapor-deposited glasses of ABH113 have significantly enhanced density and thermal stability compared to their counterparts prepared by liquid-cooling. For organic semiconductors, the results of this study provide an efficient guide for using deposition rate to prepare stable glasses with controlled molecular packing.

cond-mat.mtrl-sci↗

arXiv2013

Sensitivity of Water Dynamics to Biologically Significant Surfaces of Monomeric Insulin: Role of Topology and Electrostatic Interactions

In addition to the biologically active monomer of the protein Insulin circulating in human blood, the molecule also exists in dimeric and hexameric forms that are used as storage. The Insulin monomer contains two distinct surfaces, namely the dimer forming surface (DFS) and the hexamer forming surface (HFS) that are specifically designed to facilitate the formation of the dimer and the hexamer, respectively. In order to characterize the structural and dynamical behaviour of interfacial water molecules near these two surfaces (DFS and HFS), we performed atomistic molecular dynamics simulations of Insulin with explicit water. Dynamical characterization reveals that the structural relaxation of the hydrogen bonds formed between the residues of DFS and the interfacial water molecules is faster than those formed between water and that of the HFS. Furthermore, the residence times of water molecules in the protein hydration layer for both the DFS and HFS are found to be significantly higher than those for some of the other proteins studied so far, such as HP-36 and lysozyme. The surface topography and the arrangement of amino acid residues work together to organize the water molecules in the hydration layer in order to provide them with a preferred orientation. HFS having a large polar solvent accessible surface area and a convex extensive nonpolar region, drives the surrounding water molecules to acquire predominantly a clathrate-like structure. In contrast, near the DFS, the surrounding water molecules acquire an inverted orientation owing to the flat curvature of hydrophobic surface and interrupted hydrophilic residual alignment. We have followed escape trajectory of several such quasi-bound water molecules from both the surfaces and constructed free energy surfaces of these water molecules.These free energy surfaces reveal the differences between the two hydration layers.

q-bio.BM↗