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Lin, Yu-Hsiu,

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Quantum-Enabled High-Throughput Discovery of 2D Materials for Sustainable Energy: Next-Generation Batteries and Semiconductors /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Quantum-Enabled High-Throughput Discovery of 2D Materials for Sustainable Energy: Next-Generation Batteries and Semiconductors // Yu-Hsiu Lin.
Author:	Lin, Yu-Hsiu,
Description:	1 electronic resource (139 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 87-01, Section: B.
Contained By:	Dissertations Abstracts International87-01B.
Subject:	Materials science. -
Online resource:	https://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=32166343
ISBN:	9798288858451

Quantum-Enabled High-Throughput Discovery of 2D Materials for Sustainable Energy: Next-Generation Batteries and Semiconductors /
Lin, Yu-Hsiu,

Quantum-Enabled High-Throughput Discovery of 2D Materials for Sustainable Energy: Next-Generation Batteries and Semiconductors /Yu-Hsiu Lin. - 1 electronic resource (139 pages)

Source: Dissertations Abstracts International, Volume: 87-01, Section: B.

Two-dimensional (2D) materials have been Aladdin's cave of condensed matter because they enable the realization of various exotic fields of science. The unexpected behavior of 2D materials has emerged since the first graphene exfoliation from graphite, which grants previously well-studied bulk materials new meanings. Nowadays, 2D materials have contributed to several fields of applications, including electronics and energy storage. However, concern in the development of promising 2D materials originates from experimental approaches, which include the synthesis of qualified materials, the cost of reactants, and the characterization. Here, we combine quantum mechanics, high-throughput methods, and big data to accelerate the exploration of 2D materials, guiding experimental attempts. A huge database of computational 2D materials and their bulk counterparts was first established via density functional theory (DFT). This enables us to study how properties evolve with the bulk-to-2D transition. In addition, we screen the database for a group of materials, which is then demonstrated as an example of thorough data analysis and expansion. In addition to the quantum confinement effect, the highly engineerable structure-property relation of 2D materials allows for the customization of applications. Next, we introduce twistronics, a state-of-the-art engineering of 2D layered materials. The electron density of materials can be modified dramatically after a certain twist between layers is applied, inducing unique characteristics even in homogeneous materials. However, twistronics is highly sensitive to the degree of twist, which demands massive experimental trials. To accelerate the exploration of twistronics, we combine high-throughput codes and DFT to finely construct numerous twisted models and search for unexpected features, respectively. Lastly, we dive into a more functional view of quantum-enabled 2D materials, focusing on how they can tackle the current difficulties in energy applications based on the tunable structure-property relation. For energy storage, we intend to improve the capacity of beyond-lithium ion batteries. Multiple 2D surface modifiers are designed and predicted to stabilize the ion intercalation of lithium alternatives within graphene electrodes. First-principles properties also shed light on the mechanism behind the scenes. For energy conversion, we present an efficient data-driven workflow with DFT, offering unprecedented semiconductors for photo-catalytic water splitting, which can benefit the exploration of 2D materials in the future. This thesis attacks the boundary of 2D materials from the structural and functional perspectives via quantum mechanics. Most significantly, the high-throughput procedures proposed here enable the continuous advancement and development of 2D materials.

English

ISBN: 9798288858451Subjects--Topical Terms:

543314
Materials science.
Subjects--Index Terms:

2D material

Quantum-Enabled High-Throughput Discovery of 2D Materials for Sustainable Energy: Next-Generation Batteries and Semiconductors /
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