arXiv subjects

Seung Cheol Lee

Publications and source records attributed to Seung Cheol Lee.

5 recordsLinked to original sources

arXiv2023

Iridium-doping as a strategy to realize visible light absorption and p-type behavior in BaTiO3

BaTiO3 is typically a strong n-type material with tuneable optoelectronic properties via doping and controlling the synthesis conditions. It has a wide band gap that can only harness the ultraviolet region of the solar spectrum. Despite significant progress, achieving visible-light absorbing BTO with tuneable carrier concentration has been challenging, a crucial requirement for many applications. In this work, a p-type BTO with visible-light absorption is realized via iridium doping. Detailed analysis using advanced spectroscopy tools and computational electronic structure analysis is used to rationalize the n- to p-type transition after Ir doping. Results offered mechanistic insight into the interplay between the dopant site occupancy, the dopant position within the band gap, and the defect chemistry affecting the carrier concentration. A decrease in the Ti3+ donor levels concentration and the mutually correlated oxygen vacancies upon Ir doping is attributed to the p-type behavior. Due to the formation of Ir3+ or Ir4+ in-gap energy levels within the forbidden region, the optical transition can be elicited from or to such levels resulting in visible-light absorption. This newly developed Ir-doped BTO can be a promising p-type perovskite-oxide with imminent applications in solar fuel generation, spintronics and optoelectronics.

cond-mat.mtrl-sci↗

arXiv2020

Comprehensive studies on steady-state and transient electronic transport in In0.52Al0.48As

High electron mobility transistors (HEMT) built using In\textsubscript{0.52}Al\textsubscript{0.48}As/In\textsubscript{0.53}Ga\textsubscript{0.47}As on InP substrates are a focus of considerable experimental studies due to their favourable performance for microwave, optical and digital applications. We present a detailed and comprehensive study of steady state and transient electronic transport in In\textsubscript{0.52}Al\textsubscript{0.48}As with the three valley model using the semi-classical ensemble Monte Carlo method and including all important scattering mechanisms. All electronic transport parameters such drift velocity, valley occupation, average electron energy, ionization coefficient and generation rate, electron effective mass, diffusion coefficient, energy and momentum relaxation time are extracted rigorously from the simulations. Using these, we present a complete characterization of the transient electronic transport showing the variation of drift velocity with distance and time. We have then estimated the optimal cut-off frequencies for various device lengths via the velocity overshoot effect. Our analysis shows that for device lengths shorter than $700$ nm, transient effects are significant and should be taken into account for optimal device designs. As a critical example, at length scales of around $100$ nm, we obtain a significant improvement in the cut-off frequency from $261$ GHz to $663$ GHz with the inclusion of transient effects. The field dependence of all extracted parameters here can prove to be helpful for further device analysis and design.

cond-mat.mtrl-sci↗

arXiv2019

Semi-classical electronic transport properties of ternary compound AlGaAs$_2$: Role of different scattering mechanisms

We present a comprehensive investigation of semi-classical transport properties of n-type ternary compound AlGaAs2, using Rode's iterative method. Four scattering mechanisms, have been included in our transport calculation, namely, ionized impurity, piezoelectric, acoustic deformation and polar optical phonon (POP). The scattering rates have been calculated in terms of ab-initio parameters. We consider AlGaAs2 to have two distinct crystal geometries, one in tetragonal phase (space group: ), while the other one having body centered tetragonal crystal structure (space group:). We have observed higher electron mobility in the body centered tetragonal phase, thereby making it more suitable for high mobility device application, over the tetragonal phase. In order to understand the differences in electron moblities for these two phases, curvatures of the E-k graph of the conduction bands for these phases have been compared. At room temperature, the dominant contribution in electron mobility was found to be provided by inelastic POP scattering. We have also noted that mobility is underestimated in relaxation time approximation as compared with the Rode's iterative approach.

cond-mat.mtrl-sci↗

arXiv2019

Error Minimization in Predicting Accurate Adsorption Energies Using Machine Learning

Finding the "ideal" catalyst is a matter of great interest in the communities of chemists and material scientists, partly because of its wide spectrum of industrial applications. Information regarding a physical parameter termed "adsorption energy", which dictates the degrees of adhesion of an adsorbate on a substrate is a primary requirement in selecting the catalyst for catalytic reactions. Both experiments and \textit{in-silico} modelling are extensively being used in estimating the adsorption energies, both of which are \textit{Edisonian} approach and demands plenty of resources and are time consuming. In this report, by employing a data centric approach almost instantly we predict the adsorption energies of atomic and molecular gases on the surfaces of many transition metals (TMs). With less than 10 sets of simple atomic features, our predictions of the adsorption energies are within a root-mean-squared-error (RMSE) of less than 0.4 eV with the quantum many-body perturbation theory estimates, a computationally expensive with good experimental agreement. Further, we minimized the RMSE up to 0.11 eV by using the precomputed adsorption energies obtained with conventional exchange and correlation (XC) functional as one component of the feature vector. Based on our results, we developed a set of scaling laws between the adsorption energies computed with many-body perturbation theory and conventional DFT XC-functionals.

cond-mat.mtrl-sci↗

arXiv2018

Role of zero-point effects in stabilizing the ground state structure of bulk Fe2P

Structural stability of Fe2P is investigated in detail using first-principles calculations based on density functional theory. While the orthorhombic C23 phase is found to be energetically more stable, the experiments suggest it to be hexagonal C22 phase. In the present study, we show that in order to obtain the correct ground state structure of Fe2P from the first-principles based methods it is utmost necessary to consider the zero-point effects such as zero-point vibrations and spin fluctuations. This study demonstrates an exceptional case where a bulk material is stabilized by quantum effects, which are usually important in low-dimensional materials. Our results also indicate the possibility of magnetic field induced structural quantum phase transition in Fe2P, which should form the basis for further theoretical and experimental efforts.

cond-mat.mtrl-sci↗