Computational Methods for the Discovery and Characterization of Two-Dimensional Materials
Başlık:
Computational Methods for the Discovery and Characterization of Two-Dimensional Materials
Yazar:
Ashton, Michael, author.
ISBN:
9780438120266
Yazar Ek Girişi:
Fiziksel Tanımlama:
1 electronic resource (116 pages)
Genel Not:
Source: Dissertation Abstracts International, Volume: 79-11(E), Section: B.
Özet:
Computational methods centered around density-functional theory (DFT) calculations are performed to discover and characterize a large number of two-dimensional (2D) materials. The first class of 2D materials discussed are the transition metal carbides and nitrides known as MXenes. An investigation into the aqueous electrochemical synthesis techniques used to create MXenes reveals that some MXenes will be easier to synthesize at negative applied voltages, and that nearly all MXenes will be mostly terminated by oxygen immediately upon synthesis. The thermodynamic stability of several MXene compositions is calculated, and many are predicted to be stable that have not yet been synthesized.
Next, a topology-scaling algorithm is used to identify layered bulk materials in the Materials Project online database. More than 800 layered materials were identified by the algorithm, and calculations are performed to determine the energy required to exfoliate a 2D monolayer of each material. It is discovered that more than 600 materials have monolayers with exfoliation energies below that of SnSe, which has already been synthesized in this manner.
A few of the materials identified by the topology-scaling algorithm are then investigated in detail. A family of binary group IV-V 2D materials based on SiP, which was found by the algorithm, have two nearly degenerate polymorphs with significantly different electronic structures. According to their band edge locations, electronic heterojunctions with minimally defective interfaces might be created by bringing the two polymorphs into contact with one another.
Another group of materials identified in the search are the iron dihalides, which are half-metallic. The magnetic structure of these materials is investigated in detail, revealing that they are xy magnets with Berezinki-Kosterlitz-Thouless transition temperatures between 122 and 210 K. Some spintronic devices that might be possible based on these materials are briefly discussed.
Notlar:
School code: 0070
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Yer Numarası | Demirbaş Numarası | Shelf Location | Lokasyon / Statüsü / İade Tarihi |
---|---|---|---|
XX(696568.1) | 696568-1001 | Proquest E-Tez Koleksiyonu | Arıyor... |
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