Finite-size supercell correction schemes for charged defect calculations

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In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

The ionic defects of hetero-junction interfaces always attract and trap carriers via surface electrostatic forces, which are crucial for the efficiency and intrinsic stability of perovskite solar cells (PSCs). Herein, functionalized carbon nanotubes (CNTs) ...

Defects in solids are unavoidable and can create complex electronic states that can significantly influence the electrical and optical properties of semiconductors. With the rapid progress in the integration of 2D semiconductors in practical devices, it is ...

While bottom-up synthesis allows for precise control over the properties of graphene nanoribbons (GNRs), the use of certain precursor molecules can result in edge defects, such as missing benzene rings that resemble a 'bite'. We investigate the adverse eff ...

Commitment is a key primitive which resides at the heart of several cryptographic protocols. Noisy channels can help realize information-theoretically secure commitment schemes; however, their imprecise statistical characterization can severely impair such ...

The electron self-interaction is a long-standing problem in density functional theory and is particularly critical in the description of polarons. Polarons are quasiparticles involving charge localization coupled with self-induced lattice distortions. Sinc ...

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

Low-Density Parity-Check (LDPC) decoder is among the power hungry building blocks of wireless communication systems. Voltage scaling down to Near-Threshold (NT) voltages substantially improves energy efficiency, in theory up 10x. However, tuning the voltag ...

The development of cost-effective and earth-abundant semiconducting materials is imperative for the sustainable deployment of photovoltaic technology. Zinc phosphide (Zn3P2) is a promising candidate for terawatt-scale electricity generation. It has a near- ...

Nanostructured graphitic materials, including graphene hosting Å to nanometer-sized pores, have attracted attention for various applications such as separations, sensors, and energy storage. Graphene with Å-scale pores is a promising next-generation materi ...

We analyze the accuracy and sample complexity of variational Monte Carlo approaches to simulate the dynamics of many-body quantum systems classically. By systematically studying the relevant stochastic estimators, we are able to: (i) prove that the most us ...

Predictive synthesis–structure–property relationships are at the core of materials design for novel applications. In this regard, correlations between the compositional stoichiometry variations and functional properties are essential for enhancing the perf ...

Growth approaches that limit the interface area between layers to nanoscale regions are emerging as a promising pathway to limit the interface defect formation due to mismatching lattice parameters or thermal expansion coefficient. Interfacial defect mitig ...

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

Along with recent advancements in thin-film technologies, the engineering of complex transition metal oxide heterostructures offers the possibility of creating novel and tunable multifunctionalities. A representative complex oxide is the perovskite stronti ...

Deep defects have a fundamental role in determining the electro-optical characteristics and in the efficiency of InGaN light-emitting diodes (LEDs). However, modeling their effect on the electrical characteristics of the LED is not straightforward. ...

The origin of the low densities of electrically active defects in Pb halide perovskite (HaP), a crucial factor for their use in photovoltaics, light emission, and radiation detection, remains a matter of discussion, in part because of the difficulty in det ...

A controlled manipulation of graphene edges and vacancies is desired for molecular separation, sensing and electronics applications. Unfortunately, available etching methods always lead to vacancy nucleation making it challenging to control etching. Herein ...

Among numerous thin film synthesis methods, metalorganic chemical vapor deposition performed in a showerhead reactor is the most promising one for broad use in scalable and commercially adaptable two-dimensional material synthesis processes. Adapting the m ...

III-N light-emitting-diodes (LEDs) are subject of intense investigations, thanks to their high efficiency and great reliability. The quality of the semiconductor material has a significant impact on the electro-optical performance of LEDs: for this reason, ...

Finite-size supercell correction schemes for charged defect calculations

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Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Interface connection of functionalized carbon nanotubes for efficient and stable perovskite solar cells

Electrical spectroscopy of defect states and their hybridization in monolayer MoS2

From defect to effect: controlling electronic transport in chevron graphene nanoribbons

On the (Im)possibility of Commitment over Gaussian Unfair Noisy Channels

Self-Interaction and Polarons in Density Functional Theory

Machine-learning the electronic density of states: electronic properties without quantum mechanics

Low Power LDPC Decoding by Reliable Voltage Down-Scaling

Zn3P2 as an earth-abundant photovoltaic material: from growth to device

Mechanistic study on the evolution of vacancies in graphene by oxidation by scanning tunneling microscopy

Unbiasing time-dependent Variational Monte Carlo by projected quantum evolution

Stoichiometry modulates the optoelectronic functionality of Zinc Phosphide (Zn3-xP2+x)

Nanoscale Growth Initiation as a Pathway to Improve the Earth-Abundant Absorber Zinc Phosphide

Unified theory of atom-centered representations and message-passing machine-learning schemes

Defect-induced magnetism in homoepitaxial SrTiO3

Deep defects in InGaN LEDs: modeling the impact on the electrical characteristics

In Operando, Photovoltaic, and Microscopic Evaluation of Recombination Centers in Halide Perovskite-Based Solar Cells

Demonstrating and Unraveling a Controlled Nanometer-Scale Expansion of the Vacancy Defects in Graphene by CO2

Wafer-scale MoS2 with water-vapor assisted showerhead MOCVD

Defects in III-N LEDs: experimental identification and impact on electro-optical characteristics