arXiv subjects

Sujoy Datta

Publications and source records attributed to Sujoy Datta.

14 recordsLinked to original sources

arXiv2025

Navigating the Evolution of Two-dimensional Carbon Nitride Research: Integrating Machine Learning into Conventional Approaches

Carbon nitride research has reached a promising point in today's research endeavours with diverse applications including photocatalysis, energy storage, and sensing due to their unique electronic and structural properties. Recent advances in machine learning (ML) have opened new avenues for exploring and optimizing the potential of these materials. This study presents a comprehensive review of the integration of ML techniques in carbon nitride research with an introduction to CN classifications and recent advancements. We discuss the methodologies employed, such as supervised learning, unsupervised learning, and reinforcement learning, in predicting material properties, optimizing synthesis conditions, and enhancing performance metrics. Key findings indicate that ML algorithms can significantly reduce experimental trial-and-error, accelerate discovery processes, and provide deeper insights into the structure-property relationships of carbon nitride. The synergistic effect of combining ML with traditional experimental approaches is highlighted, showcasing studies where ML driven models have successfully predicted novel carbon nitride compositions with enhanced functional properties. Future directions in this field are also proposed, emphasizing the need for high-quality datasets, advanced ML models, and interdisciplinary collaborations to fully realize the potential of carbon nitride materials in next-generation technologies.

cond-mat.mtrl-sci↗

arXiv2025

Doping Induced Magnetic and Electronic phase Transition in Ferrimagnetic Half-metallic Mn$_{4}$Al$_{11}$ Compound

The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound Mn$_{4}$Al$_{11}$ under uniaxial strain and in its Ge-substituted derivatives. Strain analysis shows that although the half-metallic band-gap collapses under strain beyond $-2\%$, the ferrimagnetic character remains stable. Ge substitution at six inequivalent Al-sites in Mn$_{4}$Al$_{11}$ results in varying degrees of metallicity and magnetic properties. Substitution at Al$=(000)$ induces a metal-to-insulator transition with an indirect semiconducting gap of $0.14~ eV$. Bonding and hybridization analysis reveals that local Mn-Al interactions due to Ge substitution significantly modify the local electronic structure, causing both electronic and magnetic phase transitions. This work highlights the effectiveness of substitutional doping in tuning half-metallicity and magnetic properties in inorganic solids, enabling the design of materials for future technological applications.

cond-mat.mtrl-sci↗

arXiv2024

Introducing antiferromagnetic ordering on the surface states of Bi2Se3 topological insulator by Europium doping

Topological insulators (TIs) are materials with an insulating bulk characterized by a gapped band structure, along with gapless metallic surface states having a Dirac cone with a helical spin structure in momentum space. The helical spin--momentum locking of the surface states arises from intrinsic spin--orbit coupling (SOC) and provides topological protection to the surface states against scattering from external perturbations, like defects and non-magnetic impurities. Breaking the topological protection of surface states of topological insulators is an essential prerequisite for exploring their applications. Rare-earth ions typically exhibit larger magnetic moments than transition-metal ions and thus promise the opening of a wider exchange gap in the Dirac surface states of topological insulators. Bi$_2$Se$_3$ is an interesting material; on the one hand, it has semiconducting properties when it is thin sheets; on the other hand, it's a topological insulator when the structure has a minimum of six quintuple layers (QLs), with diverse applications in photothermal, thermoelectric, and optical properties. Here, we have developed a controlled colloidal synthesis with low temperature and a cost-effective process for the synthesis of undoped and Eu-doped 2D layered Bi$_2$Se$_3$ nanosheets. Scanning tunneling spectroscopy measurements demonstrated a correlation between the shift of Dirac point position and the dopant content, which has been theoretically established by the band structure calculation. At low temperatures below 10K, for the 10\% Eu-doped sample, magnetic data suggests an antiferromagnetic ordering in the sample, which may be the contribution of the mixed valence state of Europium. Our results support that antiferromagnetic exchange interaction can exist in topological surface states in rare-earth Eu-doped Bi$_2$Se$_3$, which can open a new window to novel quantum phenomena.

cond-mat.mtrl-sci↗

arXiv2023

Porous CrO$_2$: a ferromagnetic half-metallic member in sparse hollandite oxide family

A stable polymorph of CrO$_2$ is predicted using PBE+U method. The porous material is isostructural with $\alpha-$MnO$_2$ making it the second transition metal oxide in sparse hollandite group of materials. However, unlike the anti-ferromagnetic semiconducting character of the $\alpha-$MnO$_2$, it is found to be a ferromagnetic half-metal. At Fermi level, the hole pocket has ample contribution from O$-2p$ orbital, though, the electron pocket is mostly contributed by Cr$-3d_{xy}$ and Cr$-3d_{x^2-y^2}$. A combination of negative charge transfer through orbital mixing and extended anti-bonding state near Fermi level is responsible for the half-metallic ferromagnetic character of the structure. A comparative study of rutile and hollandite CrO$_2$ and hollandite MnO$_2$ structures delineate the interplay between structural, electronic and magnetic properties. The material shows a robust magnetic character under hydrothermal pressure, as well as, the band topology is conserved under uniaxial strain. Moderate magneto-crystalline anisotropy is observed and it shows a correspondence with the anisotropy of elastic constants. Occurrence of type$-$II Weyl nodes and their evolution under pressure is explored.

cond-mat.mtrl-sci↗

arXiv2022

One-Step Hydrothermal Synthesis of Sb 2 WO 6 Nanoparticle towards Excellent LED Light Driven Photocatalytic Dye Degradation

Pristine Antimony tungstate nanoparticles prepared via a simple hydrothermal process showcase interesting photocatalytic efficiency, degrading Methylene Blue (MB) completely in 180 min under visible light. In this study, the impact on crystalline quality and related optical properties as well as photocatalytic efficiency of antimony tungstate due to temperature variation during hydrothermal synthesis are explored. While X-ray diffraction (XRD) shows the polycrystalline nature of all synthesized samples, however a systematic increase in crystallite size is revealed by analysing the XRD peak broadening. XRD spectra are further examined by Rietveld analysis showing a change in unit cell volume. Additionally, the overall changes in the corresponding grain size and micro-strain developed in the crystals are determined using the Williamson-Hall plot. Moreover, significant variations in few Raman modes are observed with increasing synthesis temperature. A notable modification in the optical band gap as determined from the absorbance of the UV-Vis spectra is perceived with the change in synthesis temperature within the range of ~2.38-2.57 eV. Further, the photoluminescence measurement indicates that the synthesized antimony tungstate is weak luminescent material with a band-to-band emission at ~468 nm. Finally, photocatalytic efficiencies of the samples are ascertained to change with the synthesis parameter, estimated by decomposing methylene blue (MB), highest degradation rate constant (k) value is observed as 0.015 min -1 for the sample prepared at 180 o C. While the sample with the highest efficiency is also applied for degrading the Rhodamine B (RhB) and Potassium Dichromate (K 2 Cr 2 O 7 ) under visible light irradiation.

cond-mat.mtrl-sci↗

arXiv2021

Combined theoretical and experimental study of the electronic and optical property of Sb$_2$WO$_6$

Both theoretical and experimental analysis are carried out to understand the physical properties of the fascinating electronic and optical properties of antimony tungstate (Sb$_2$WO$_6$). The nanosized ($\sim 40-80~nm$) material is produced using hydrothermal method followed by the SEM and XRD analysis to find the structural properties. The present calculations using PBEsol and PBE approximations for exchange-correlation potential are compared with the experimental structural parameters and in the case of the calculations using PBEsol approach the predicted crystal parameters and simulated XRD pattern are in excellent agreement with experimental results. The experimental absorption spectra measured in the ultraviolet-visible range give the bandgap of $2.42 ~eV$, while the most intense peak of photoluminescence spectra is found at $468nm~(2.65 ~eV)$. Using density functional theory (DFT) technique, the band structure and density of states for \swo~ are calculated and the calculated bandgap of $2.62 ~eV$ is in agreement with the experimental finding. From theoretical partial density of states calculations we identify that the bandgap is formed between the O$-2p_y$ orbitals bonded with Sb at valence band maxima and the W$-5d_{x^2-y^2}$ orbital at conduction band minima. The atomic level transitions responsible for the peaks of absorption spectra and photoluminescence spectra are identified as well by the means of DFT calculations. Following the matching of theoretical and experimental observations, the calculations of optical properties reveal the plasma frequency to be equal to $13.36 ~eV$.

cond-mat.mtrl-sci↗

arXiv2021

Nitrogenated CQD decorated ZnO nanorods towards rapid photodegradation of rhodamine B: a combined experimental and theoretical approach

In this work, hybridization of nonmetal nitrogen-doped carbon dots (NCQDs) with ZnO nanorods (NRs) is utilized towards better photocatalytic degradation of rhodamine B under ultraviolet (UV) irradiation. The structural characterization is confirmed by XRD, XPS, FTIR and HRTEM measurements, while, optical properties have been investigated using UV-visible absorbance spectroscopy and photoluminescence study. The dye degradation using ZnO NR is recorded as ~69%, while the performance of ZnO/NCQD climbs up to ~90%, after nine minutes of UV irradiation. Furthermore, the reusability test suggests better stability of ZnO/NCQD than bare ZnO under photocorrosion. The cyclic voltammetry study confirms that the photoinduced electron-hole pairs originate from the heterojunction established between the interfaces of NCQD and ZnO. An insight on the photocatalytic excellence of ZnO/NCQD system is drawn from the density functional theory study. This indicates that appropriate band alignment of the heterostructure constituents is the key factor in this experimental attempt towards environment remedy.

cond-mat.mtrl-sci↗

arXiv2021

Semiconductor Physics: A Density Functional Journey

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest Local Density Approximations (LDA) to the most recent developments of semi-local corrections [Generalised Gradient Approximation (GGA), Meta-GGAs], hybrid functionals and orbital dependent methodologies are discussed in detail. To showcase the performance of DFT, results obtained via different approximations are compared. We indicate the success of semi-local approximations in structural properties prediction. We also show how less computationally costly but withstand architecture of some semi-local DFT methods can solve the long riddle of bandgap underestimation. In semiconductor physics, the importance of not only the band structure prediction, but also, the proper calculation of Fermi energy, and, exact finding of band alignment is argued. The comparison of Fermi energy dependent properties can channelize the theoretical studies on modern age environment-friendly researches on semiconductors, like artificial photocatalysis, energy efficient opto-electronic devices, etc. This prescription on proper choice of DFT method is potentially competent to complement the experimental findings as well as can open up a pathway of advanced semiconducting materials discoveries.

cond-mat.mtrl-sci↗

arXiv2020

Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van Leeuwen-Baerends (vLB) corrected local-density approximation (LDA), we implemented LDA+vLB within full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method and show that it improves structural properties and band gaps compared to semi-local functionals (LDA/GGA). We demonstrate that the LDA+vLB predicts band-structure and work-function for well-studied 2D-graphene and bulk-Si in very good agreement with experiments, and more exact hybrid functional (HSE) calculations as implemented in the Quantum-Espresso (QE) package. The structural and electronic-structure (band gap) properties of C$_{3}$N$_{4}$ polymorphs calculated using FP-NMTO-LDA+vLB is compared with more sophisticated hybrid-functional calculations. We also perform detailed investigation of photocatalytic behavior using QE-HSE method of C$_{3}$N$_{4}$ polymorphs through work-function, band (valence and conduction) position with respect to water reduction and oxidation potential. Our results show $γ$-C$_{3}$N$_{4}$ as the best candidate for photocatalysis among all the C$_{3}$N$_{4}$~polymorphs but it is dynamically unstable at `zero' pressure. We show that $γ$-C$_{3}$N$_{4}$ can be stabilized under hydrostatic-pressure, which improves its photocatalytic behavior relative to water reduction and oxidation potentials.

cond-mat.mtrl-sci↗

arXiv2020

Electronic structural critique of interesting thermal and optical properties of C$_{17}$Ge germagraphene

In this communication, we report a theoretical attempt to understand the involvement of electronic structure in determination of optical and thermal properties of C$_{17}$Ge germagraphene, a buckled two dimensional material. The structure is found to be a direct bandgap semiconductor with low carrier effective mass. Our study has revealed that the effect of spin-orbit coupling on the band structure and in appearance of spin Hall current in the material. A selectively high blue to ultraviolet light absorption and a refractive index comparable to flint glass open up the possible applicability of this material for optoelectronic devices. From electronic structural point of view, we investigate the reason behind its moderately high Seebeck coefficient and power factor comparable to traditional thermoelectric materials. Besides its narrow bandgap, relatively smaller work function of C$_{17}$Ge ($4.361 ~eV$) than graphene ($4.390 ~eV$) and germanene ($4.682 ~eV$) assures more easily removal of electron from the surface. This material is turned out to be an excellent alternative for futuristic semiconductor application from optical to thermal device regime.

cond-mat.mtrl-sci↗

arXiv2019

Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales' defects: an ab-initio real space approach

We propose an ab-initio combination of the Linear Muffin-Tin Orbital and the Recursion Methods to study the effect of extended Stone-Wales defects in single layer Carbon nanotubes. We have successfully applied this to zigzag and armchair tubes. The methodology involves no intrinsic mean-field like assumptions or external parameter fitting. As defects proliferate, the low density of states near the Fermi levels of the pristine tubes is filled with defect states. The increase of DOS at the Fermi level leads to enhanced conduction, which indicates enhanced metallicity due to SW defects in the nanotubes.

cond-mat.mes-hall↗

arXiv2019

Simple correction to bandgap in IV and III-V semiconductors: an improved first-principles local density functional theory

We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that more complete and compact basis set is critical in improving the electronic and structural properties. We exemplify the self-consistent FP-NMTO calculations on group IV and III-V semiconductors. Notably, predicted bandgaps, lattice constants, and bulk moduli are in good agreement with experiments (e.g., we find for Ge $0.86~e$V, $5.57$~Å, $75$~GPa vs. measured $0.74~e$V, $5.66$~Å, $77.2$~GPa). We also showcase its application to the electronic properties of 2-dimensional $h-$BN and $h-$SiC, again finding good agreement with experiments.

cond-mat.mtrl-sci↗

arXiv2019

Electronic and optical properties of Germagraphene, a direct band-gap semiconductor

In this communication, we report a theoretical attempt to understand the electronic and optical properties of germagraphene, a two-dimensional graphene analogue. We study two different structures, C$_{17}$Ge and C$_{16}$Ge. In the C$_{17}$Ge structure, a germanium atom replaces a carbon atom while in C$_{16}$Ge structure, a carbon-carbon bond is replaced by a single germanium atom. These two types of doping have been experimentally made possible by Tripathi \etal [{\it{ACS Nano (2018) 1254641-4647}}]. We find that C$_{16}$Ge has a planar structure, whereas, the Ge atom in C$_{17}$Ge settles in an out-of-the plane position, resulting in a buckled structure. Due to Ge doping, the band-gaps open up in both. The 1.227 eV direct gap of C$_{17}$Ge is ideal for effective light absorbance and optoelectronic devices. Further study of optical properties supports this claim as well.

physics.comp-ph↗

arXiv2017

Band-gap tuning and optical response of two-dimensional Si$_x$C$_{1-x}$: A first-principles real space study of disordered 2D materials

We present a real-space formulation for calculating the electronic structure and optical conductivity of such random alloys based on the Kubo-Greenwood formalism interfaced with the augmented space recursion (ASR) [A. Mookerjee, J. Phys. C: Solid State Phys. {\bf 6}, 1340 (1973)] formulated with the Tight-binding Linear Muffin-tin Orbitals (TB-LMTO) basis with van Leeuwen-Baerends corrected exchange (vLB) [Singh et al, Phys. Rev B {\bf 93}, 085204, (2016)]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of 2D honeycomb siliphene Si$_{x}$C$_{1-x}$ beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic-structure and optical response over a wide energy range, and the results discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band gap engineering in opto-electronic applications.

cond-mat.mtrl-sci↗