Related papers: Quick-start guide for first-principles modelling o…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to model heterostructures incorporating variability due to fabrication processes.…
The recent emergence of lead-halide perovskites as active layer materials for thin film semiconductor devices including solar cells, light emitting diodes, and memristors has motivated the development of several new drift-diffusion models…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
In this perspective, we explore the insights into the device physics of perovskite solar cells gained from modeling and simulation of these devices. We discuss a range of factors that influence the modeling of perovskite solar cells,…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
Lithium-ion batteries are playing a key role in the sustainable energy transition. To fully exploit the potential of this technology, a variety of modeling, estimation, and prediction problems need to be addressed to enhance its design and…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
In this article, we continue our mathematical study of organic solar cells (OSCs) and propose a two-scale (micro- and macro-scale) model of heterojunction OSCs with interface geometries characterized by an arbitrarily complex morphology.…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…
This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…
Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule…
We describe a mathematical model for heterojunctions in semiconductors which can be used, e.g., for modeling higher efficiency solar cells. The continuum model involves well-known drift-diffusion equations posed away from the interface.…