简斯单层M2P2S3Se3 (M = Zn和Cd) 的热电反应
Zhuyu Feng1, Yuhong Huang1, Shujing Lin1
1School of Physics Science and Technology, Southwest University, Chongqing 400715, China.
The Journal of chemical physics
|July 28, 2023
概括
简斯单层Zn2P2S3Se3和Cd2P2S3Se3由于非和的声行为,具有较低的晶格导热性. 极光声子散射显著影响载体运输,导致1200K的Zn2P2S3Se3的功率 (zT) 为0.86.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算材料科学科学 计算材料科学
背景情况:
- 热电材料对于能量转换至关重要.
- 简斯单层提供可调节的电子和热性能.
- 了解声子的行为是优化热电性能的关键.
研究的目的:
- 研究Janus单层M2P2S3Se3 (M = Zn,Cd) 的热电传输特性.
- 分析非声波散射对导热性的影响.
- 确定极光声子散射对载体运输和优点图 (zT) 的影响.
主要方法:
- 第一原则计算.第一原则计算.
- 运输理论. 运输理论.
- 声分散分析. 声分散分析.
- 对极光声子散射的分析.
主要成果:
- Zn2P2S3Se3 和 Cd2P2S3Se3 是间接间隙半导体.
- 低内在晶格导热率 (κl) 为1.06 W m-1 K-1 (Zn2P2S3Se3) 和1.99 W m-1 K-1 (Cd2P2S3Se3) 在300 K.
- 极光声子散射显著降低了电导率和功率因子.
- 在1200K时,n型兴奋剂的最佳zT为0.86 (Zn2P2S3Se3) 和0.30 (Cd2P2S3Se3).
结论:
- 作为热电材料,Janus M2P2S3Se3单层显示出有前途的可能性.
- 无声波散射和极光声波散射是它们热电性能的关键因素.
- 高工作温度有利于实现高zT值.
更多相关视频
04:22Author Spotlight: Advancements in High-Performance Thermoelectric Thin Films Through Radio Frequency Magnetron Sputtering
Published on: May 17, 2024
2.9K
04:09Demonstrating the Simplicity and In Situ Temperature Monitoring of the Mechanochemical Synthesis of Metal Chalcogenides Suitable for Thermoelectrics
Published on: August 30, 2024
385
相关概念视频
01:24Metal-Semiconductor Junctions
390
The contact of metal and semiconductor can lead to the formation of a junction with either Schottky or Ohmic behavior.
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
Schottky Barriers
Schottky barriers arise when a metal with a work function (Φm) contacts a semiconductor with a different work function (Φs). Initially, electrons transfer until the Fermi levels of the metal and semiconductor align at equilibrium. For instance, if Φm > Φs, the semiconductor Fermi level is higher than the metal's before contact. The...
390
01:17Thermal Electrocyclic Reactions: Stereochemistry
2.0K
The stereochemistry of electrocyclic reactions is strongly influenced by the orbital symmetry of the polyene HOMO. Under thermal conditions, the reaction proceeds via the ground-state HOMO.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
Selection Rules: Thermal Activation
Conjugated systems containing an even number of π-electron pairs undergo a conrotatory ring closure. For example, thermal electrocyclization of (2E,4E)-2,4-hexadiene, a conjugated diene containing two π-electron pairs, gives trans-3,4-dimethylcyclobutene.
2.0K