arXiv subjects

Nick Pant

Publications and source records attributed to Nick Pant.

11 recordsLinked to original sources

arXiv2026

First-principles predictions of carrier mobility with record accuracy using GW perturbation theory

Accurate prediction of carrier mobility is critical for the discovery and design of next-generation electronic materials. Despite sustained progress, state-of-the-art ab initio methods remain limited by the approximate treatment of electron-phonon interactions at the density functional theory level. Here, we demonstrate that incorporating many-body GW corrections to both the electronic band structure and electron--phonon couplings when solving the ab initio Boltzmann transport equation yields a mean absolute relative error of just 11% for electron mobilities across benchmark semiconductors, including Si, GaAs, GaP, diamond, and SiC. The common practice of neglecting GW corrections to the electron--phonon interaction can lead to mobility errors exceeding 50%. The present findings highlight the importance of many-body GW self-energy effects in carrier transport simulations, and provides fundamental insights into how many-body electron--phonon interactions govern charge transport in crystalline solids.

cond-mat.mtrl-sci↗

arXiv2026

Electron correlation in semiconductors and insulators via symbolic regression

Predicting quasiparticle energies in materials requires expensive numerical evaluations of the electron self-energy. This limits calculations to ordered systems with small unit cells. Here, using symbolic regression, we show that the GW self-energy can be accurately approximated with compact analytical functions of physically motivated Kohn-Sham descriptors. These expressions can be learned from a single GW calculation in the ordered phase and remain accurate under symmetry breaking induced by quantum and thermal fluctuations, elastic deformations, and amorphous disorder. This development enables routine GW calculations of complex materials with thousands of atoms at a computational cost comparable to semi-local density functional theory. We demonstrate the accuracy of this approach for covalent semiconductors, ionic insulators, and two-dimensional materials. These results establish symbolic regression as a viable route to predictive, interpretable, and transferable many-body electronic structure models.

cond-mat.mtrl-sci↗

arXiv2025

Electron mobility in AlN from first principles

Aluminum nitride is a promising ultra-wide band gap semiconductor for optoelectronics and power electronics. However, its practical applications have been limited by challenges with doping and achieving high electrical conductivity. Recent advances in crystal quality and defect control have led to improvements in experimentally measured mobilities. In this work, we apply first-principles calculations to determine the upper limits of the electron mobility in AlN as a function of temperature, doping, and crystallographic orientation. We account for the combined effects of electron scattering by phonons and ionized impurity to model doped systems, and examine both full and partial ionization conditions. Our results show that the piezoelectric interaction from the long-range component of the acoustic modes is the dominant source of electron-phonon scattering at room temperature. Ionized-impurity scattering starts to dominate scattering at dopant concentrations above $10^{16}$ cm$^{-3}$, reducing the mobility by more than an order of magnitude in the high doping regime. Our calculated Hall mobility values are in good agreement with experimental data for samples with comparable dopant concentrations. We also find that electron mobilities as high as $956$ cm$^2$/V$\cdot$s could be achievable at lower dopant concentrations.

cond-mat.mtrl-sci↗

arXiv2025

Impact of Quantum Well Thickness on Efficiency Loss in InGaN/GaN LEDs: Challenges for Thin-Well Designs

We investigate the impact of quantum well (QW) thickness on efficiency loss in c-plane InGaN/GaN LEDs using a small-signal electroluminescence (SSEL) technique. Multiple mechanisms related to efficiency loss are independently examined, including injection efficiency, carrier density vs. current density relationship, phase space filling (PSF), quantum confined stark effect (QCSE), and Coulomb enhancement. An optimal QW thickness of around 2.7 nm in these InGaN/GaN LEDs was determined for quantum wells having constant In composition. Despite better control of deep-level defects and lower carrier density at a given current density, LEDs with thin QWs still suffer from an imbalance of enhancement effects on the radiative and intrinsic Auger-Meitner recombination coefficients. The imbalance of enhancement effects results in a decline in internal quantum efficiency (IQE) and radiative efficiency with decreasing QW thickness at low current density in LEDs with QW thicknesses below 2.7 nm. We also investigate how LED modulation bandwidth varies with quantum well thickness, identifying the key trends and their implications for device performance.

physics.app-ph↗

arXiv2025

Efficient First-Principles Framework for Overdamped Phonon Dynamics and Anharmonic Electron-Phonon Coupling in Superionic Materials

Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic Cu2Se, we show that positional polymorphism yields extremely overdamped anharmonic vibrations while preserving transverse acoustic phonons, consistent with experiments. We also demonstrate well-defined electronic band structures with large band gap openings due to polymorphism of 1.0 eV and calculate anharmonic electron-phonon renormalization, yielding band gap narrowing with increasing temperature in agreement with previous measurements. Our approach opens the way for efficient ab initio electronic structure calculations in superionic crystals to elucidate their compelling high figure-of-merit.

cond-mat.mtrl-sci↗

arXiv2024

Enhancing light emission with electric fields in polar nitride semiconductors

Significant effort has been devoted to mitigating polarization fields in nitride LEDs, as these fields are traditionally viewed as detrimental to light emission, particularly for red emission. Contrary to this prevailing notion, we demonstrate that strong polarization fields can enhance the optical-transition strength of AlInGaN quantum wells emitting in the red, which has been historically challenging to achieve. By leveraging machine-learning surrogate models trained on multi-scale quantum-mechanical simulations, we globally explore the heterostructure design space and uncover that larger fields correlate with higher electron-hole overlap. This relation arises from the quantum-confined Stark effect, which enables thinner wells without requiring higher indium compositions, thus overcoming a key limitation in nitride epitaxy. Structural and compositional engineering of internal fields offers a unique dimension for designing polychromatic nitride LEDs, crucial for miniaturizing LED pixels to the micron scale for extended-reality and biomedical applications. Broadly, our work demonstrates how machine learning can uncover unexpected paradigms for semiconductor design.

physics.optics↗

arXiv2024

Carrier confinement and alloy disorder exacerbate Auger-Meitner recombination in AlGaN ultraviolet light-emitting diodes

The quantum efficiency of AlGaN ultraviolet light-emitting diodes (LEDs) declines (droops) at increasing operating powers due to Auger-Meitner recombination (AMR). Using first-principles density-functional theory, we show that indirect AMR mediated by electron-phonon coupling and alloy disorder can induce bulk $C$ coefficients as large as $\sim10^{-31}$ cm$^6$/s. Furthermore, we find that the confinement of carriers by polarization fields within quantum wells severely relaxes crystal-momentum conservation, which exacerbates the rate of AMR over radiative recombination by an order of magnitude relative to the bulk. This results in a striking decrease in quantum efficiency at high power. Suppressing polarization fields and jointly increasing the well width would greatly mitigate AMR and efficiency droop.

cond-mat.mtrl-sci↗

arXiv2024

Electron mobility of SnO2 from first principles

The transparent conducting oxide SnO2 is a wide bandgap semiconductor that is easily n-type doped and widely used in various electronic and optoelectronic applications. Experimental reports of the electron mobility of this material vary widely depending on the growth conditions and doping concentrations. In this work, we calculate the electron mobility of SnO2 from first principles to examine the temperature- and doping-concentration dependence, and to elucidate the scattering mechanisms that limit transport. We include both electron-phonon scattering and electron-ionized impurity scattering to accurately model scattering in a doped semiconductor. We find a strongly anisotropic mobility that favors transport in the direction parallel to the c-axis. At room temperature and intrinsic carrier concentrations, the low-energy polar-optical phonon modes dominate scattering, while ionized-impurity scattering dominates above 10^18 cm^-3.

cond-mat.mtrl-sci↗

arXiv2023

Increased light-emission efficiency in disordered InGaN through the correlated reduction of recombination rates

Experiments have shown that the light-emission efficiency of indium gallium nitride (InGaN) light-emitting diodes improves with increasing indium concentration. It is widely thought that compositional fluctuations due to indium incorporation suppress diffusion of carriers to non-radiative centers, thus leading to defect-insensitive emission. However, recent experiments have challenged this hypothesis by revealing unexpectedly long diffusion lengths at room temperature. Here, we demonstrate an alternative mechanism involving the correlated reduction in radiative and non-radiative recombination rates that explains the increase in light-emission efficiency of InGaN with increasing indium concentration, without invoking the suppression of carrier diffusion. Our analysis challenges the notion that carrier localization gives rise to defect tolerance in InGaN.

physics.optics↗

arXiv2022

Origin of the injection-dependent emission blueshift and linewidth broadening of III-nitride light-emitting diodes

III-nitride light-emitting diodes (LEDs) exhibit an injection-dependent emission blueshift and linewidth broadening that is severely detrimental to their color purity. Using first-principles multi-scale modelling that accurately captures the competition between polarization-charge screening, phase-space filling, and many-body plasma renormalization, we explain the current-dependent spectral characteristics of polar III-nitride LEDs fabricated with state-of-the-art quantum wells. Our analysis uncovers a fundamental connection between carrier dynamics and the injection-dependent spectral characteristics of light-emitting materials. For example, polar III-nitride LEDs offer poor control over their injection-dependent color purity due to their poor hole transport and slow carrier recombination dynamics, which forces them to operate at or near degenerate carrier densities. Designs that accelerate carrier recombination and transport and reduce the carrier density required to operate LEDs at a given current density lessen their injection-dependent wavelength shift and linewidth broadening.

physics.app-ph↗

arXiv2022

Increasing the mobility and power-electronics figure of merit of AlGaN with atomically thin AlN/GaN digital-alloy superlattices

Alloy scattering in random AlGaN alloys drastically reduces the electron mobility and therefore the power-electronics figure of merit. As a result, Al compositions greater than 75% are required to obtain even a two-fold increase of the Baliga figure of merit compared to GaN. However, beyond approximately 80% Al composition, donors in AlGaN undergo the DX transition which makes impurity doping increasingly more difficult. Moreover, the contact resistance increases exponentially with increasing Al content, and integration with dielectrics becomes difficult due to the upward shift of the conduction band. Atomically thin superlattices of AlN and GaN, also known as digital alloys, are known to grow experimentally under appropriate growth conditions. These chemically ordered nanostructures could offer significantly enhanced figure of merit compared to their random-alloy counterparts due to the absence of alloy scattering, as well as better integration with contact metals and dielectrics. In this work, we investigate the electronic structure and phonon-limited electron mobility of atomically thin AlN/GaN digital-alloy superlattices using first-principles calculations based on density-functional and many-body perturbation theory. The band gap of the atomically thin superlattices reaches 4.8 eV, and the in-plane (out-of-plane) mobility is 369 (452) cm$^2$ V$^{-1}$ s$^{-1}$. Using the modified Baliga figure of merit that accounts for the dopant ionization energy, we demonstrate that atomically thin AlN/GaN superlattices with a monolayer sublattice periodicity have the highest modified Baliga figure of merit among several technologically relevant ultra-wide band-gap materials, including random AlGaN, $\beta$-Ga$_{2}$O$_{3}$, cBN, and diamond.

cond-mat.mtrl-sci↗