ハリド空白の酸化状態によるペロブスキートにおける電荷再結合の制御

Wei Li¹, Yi-Yang Sun², Linqiu Li³

¹College of Science , Hunan Agricultural University , Changsha 410128 , People's Republic of China.

Journal of the American Chemical Society

|October 27, 2018

まとめ

ペロブスキート太陽電池の充電再結合を制御することが重要ですシミュレーションにより,ヨウ素の空白が減少すると,電荷の損失が劇的に加速し,中性またはカチオンの空白はデバイスの性能に悪影響を及ぼします.

科学分野:

材料科学
固体物理学
コンピュータ化学

背景:

ペロブスキート太陽電池は望ましい光伏装置です
充電再結合の制御は効率の向上に不可欠です
欠陥の行動,特にハロゲン空白の理解は不可欠です.

研究の目的:

ペロブスキート太陽電池における電荷再結合に対するヨウ素空位状態の影響を調査する.
負荷载体捕捉とリラクゼーションのメカニズムを明らかにする
高性能のペロブスキートベースの装置の設計のための洞察を提供するために.

主な方法:

Ab initioの非アディアバティックな分子動力学シミュレーションが採用された.
この研究は,メチルアモニウム鉛ヨウ酸化物 (MAPbI3) ペロブスキートに焦点を当てた.
充電再結合率と欠陥誘発のトラップメカニズムの分析

主要な成果:

充電再結合はヨウ素空の充電状態に非常に敏感です.
単体や二重に減少したヨウ素の空白は,電荷の損失を50倍まで大幅に加速します.
減少した空隙は,格子の再配置とPb-Pbダイマー形成を含む深いおよび浅い穴の罠を形成します.

結論:

ヨウ素アニオンの空白は,寿命にわずかな影響を及ぼすことなく,電荷载体濃度を増やすことで有益である.
中性およびイオド酸の空白は,加速された電荷損失のために避けなければならない.
捕獲メカニズムの詳細な理解は,効率的な光触媒,光伏,光電子装置に不可欠です.

さらに関連する動画

07:42

Inkjet Printing All Inorganic Halide Perovskite Inks for Photovoltaic Applications

Published on: January 22, 2019

11.8K

04:14

Facile Synthesis of Colloidal Lead Halide Perovskite Nanoplatelets via Ligand-Assisted Reprecipitation

Published on: October 1, 2019

13.6K

関連する概念動画

02:42

Formal Charges

40.5K

In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.

40.5K

03:14

Oxidation Numbers

42.6K

In redox reactions, the transfer of electrons occurs between reacting species. Electron transfer is described by a hypothetical number called the oxidation number (or oxidation state). It represents the effective charge of an atom or element, which is assigned using a set of rules.

42.6K

03:11

Oxidation-Reduction Reactions

75.7K

Oxidation–Reduction Reactions

75.7K

01:15

Pyruvate Oxidation

168.8K

After glycolysis, the charged pyruvate molecules enter the mitochondria via active transport and undergo three enzymatic reactions. These reactions ensure that pyruvate can enter the next metabolic pathway so that energy stored in the pyruvate molecules can be harnessed by the cells.
First, the enzyme pyruvate dehydrogenase removes the carboxyl group from pyruvate and releases it as carbon dioxide. The stripped molecule is then oxidized and releases electrons, which are then picked up by NAD+...

168.8K

02:54

Trends in Lattice Energy: Ion Size and Charge

26.7K

An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:

26.7K

03:27

Ions and Ionic Charges

79.1K

In ordinary chemical reactions, the nucleus — which contains the protons and neutrons of each atom and thus identifies the element — remains unchanged. Electrons, however, can be added to atoms by transfer from other atoms, lost by transfer to other atoms, or shared with other atoms. The transfer and sharing of electrons among atoms govern the chemistry of the elements. During the formation of some compounds, atoms gain or lose electrons to form electrically charged particles called...