メタルハライドペロフスキットの結合鏡
Maarten G Goesten1, Roald Hoffmann1
1Department of Chemistry and Chemical Biology , Cornell University , 259 East Avenue , Ithaca , New York 14853-1301 , United States.
Journal of the American Chemical Society
|September 13, 2018
まとめ
金属ハリドペロブスキートの軌道相互作用が バンドギャップを制御する方法を明らかにしました この理解は,高度なアプリケーションのための材料の特性を調整するための洞察を提供します.
科学分野:
- 材料科学
- 固体物理学
- コンピュータ化学
背景:
- 金属ハリドペロブスキート (ABX3) は,光電子アプリケーションのための有望な材料です.
- 電子構造,特にバンドギャップを理解することは,デバイスの最適化に不可欠です.
研究 の 目的:
- ABX3ペロブスキットの化学結合とバンドギャップを調査する.
- 化学的および物理的な性質を結びつける対称性に基づく結合分析を提供する.
主な方法:
- 詳細な最初の原則の計算
- 対称性に基づく 質的結合分析
- スキャラ相対論効果を含むバンド構造の計算.
主要な成果:
- メタルハリド軌道相互作用によって誘発される特徴的なバンドミラー.
- これらのミラーが,最大値帯と最小値帯を制御することを証明した.
- 異なるカチオンと格子歪みで これらの特徴の強さを示した.
- バンドギャップに対するカチオンとハリドの変動の影響を予測した.
結論:
- 軌道の相互作用とバンドミラーでは,バンドギャップ形成の直感的な化学的イメージが得られます.
- この分析により,金属ハリドペロブスキットの合理的なバンドギャップエンジニアリングが可能になります.
関連する概念動画
Bonding in Metals
52.5K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.
52.5K
Metal-Ligand Bonds
24.3K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
24.3K
Metallic Solids
20.7K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
20.7K
Types of Chemical Bonds
94.4K
Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O.
94.4K
Bond Energies and Bond Lengths
31.5K
Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.
31.5K
Peptide Bonds
83.2K
A peptide bond covalently attaches amino acids through a dehydration reaction. One amino acid's carboxyl group and another amino acid's amino group combine, releasing a water molecule. The resulting bond is the peptide bond. The products that such linkages form are peptides. As more amino acids join this growing chain, the resulting chain is a polypeptide. Each polypeptide has a free amino group at one end. This end has the N-terminal, or the amino-terminal, and the other end has a free...
83.2K


