EPIC2D · Engineering Electron-Phonon Interactions of Two-Dimensional Materials from First-Principles
„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“
- Период
- 2017-07-01 → 2019-06-30
- Финансиране от ЕС
- 183 455 €
- Участници
- 1
- Схема
- MSCA-IF-EF-ST
Линиите свързват координатора с партньорите.
Накратко на български
Двуизмерните материали, като графена, се анализират чрез компютърни модели, за да се разбере как вибрациите на кристалната решетка влияят върху движението на електроните. Това помага за създаването на по-бързи и енергийно ефективни гъвкави електронни устройства.
Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.
Резултати накратко
Engineering Electron-Phonon Interactions of Two-Dimensional Materials from First-Principles
Owing to their extraordinary properties, two-dimensional (2D) materials such as graphene and transition metal dichalcogenide monolayers hold significant promise for applications in the next-generation flexible, transparent, and energy-efficient electronic and optoelectronic devices. To realize the full potential of 2D materials, it is crucial to understand and optimize their charge transport properties. In solids, charge transport properties are significantly influenced by the interactions between the electrons and lattice vibrations, namely the electron-phonon interactions (EPIs). This project aims to employ state-of-the-art computational methodologies to investigate the EPIs in 2D materials and their effects on the charge transport properties. The project further aims to investigate means to engineer the EPIs in 2D materials for optimized charge transport properties. Specifically, a primary focus of this project is first-principles investigations of the carrier mobilities in 2D semiconductors. Carrier mobility quantifies how fast electrons can travel inside a material and directly affects the switching frequency and power efficiency of electronic devices. Therefore, carrier mobility is a critical design parameter for electronics and optoelectronics. In a clean semiconductor crystal, the carrier mobility near room temperature is limited by the EPIs in the solid. Recent methodology developments in the host’s group enable the prediction of the carrier mobility of semiconductors using a Boltzmann transport equation approach that treats the EPIs from first principles. In this project, we employ these newly developed methods to study the EPIs and carrier mobilities of 2D semiconductors.
Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз
Цел на проекта
Two-dimensional (2D) materials such as graphene and transition metal dichalcogenide monolayers receive a tremendous amount of attention because of their extraordinary properties and application potential. Electron-phonon interactions, which couple the electronic and lattice vibrational degrees of freedom in solids, affect a wide range of material properties, for example lattice stability and carrier mobility. Importantly, the strength of electron-phonon interactions in 2D materials can be tuned to a significant extent by electric field doping and elastic deformation, opening up the possibility of rational engineering of electron-phonon interactions in 2D materials.This project aims to employ the state-of-the-art first-principles methodologies developed in the host’s group, to study the electron-phonon interactions, lattice stabilities and carrier mobilities of 2D materials under different external conditions. Density functional perturbation theory and electron-phonon couplings based on Wannier functions will be used to characterize the electron-phonon coupling strengths, Fermi surface topologies and electronic susceptibilities of 2D transition metal dichalcogenides as a function of charge doping. The doping dependence of lattice and phase stability will be investigated. We will also employ the fully self-consistent first-principles Boltzmann transport approach being developed in the host’s group, to study the phonon-limited carrier mobilities of 2D transition metal dichalcogenides as a function of temperature, elastic strain and charge doping. The fundamental mechanisms limiting the charge mobilities of 2D materials and the strategies to enhance them will be studied. The insights gained within this project could provide valuable design principles for next-generation electronic, electromechanical and phase change devices based on 2D materials.
Оригинален текст от CORDIS (на английски).
Участници
- THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD · OxfordКоординаторОбединеното кралство
Връзки
Данни: CORDIS, © Европейски съюз