探索基于的 ABX3矿 CsOsX3 (X:Cl,Br) 的结构,机械,电子,热力学和热电性质
Sakshi Gautam1, Dinesh C Gupta1
1Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University Gwalior - 474001 MP India sakshi.parashartdl1234@gmail.com sosfizix@gmail.com.
RSC advances
|August 12, 2024
概括
本研究使用密度函数理论探索基化矿. 这些材料显示出有前途的半导体和热电特性,可用于未来的应用.
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
- 固态化学 固态化学
背景情况:
- 基化物矿是新兴的材料,具有潜在的应用.
- 了解它们的基本特性对于技术发展至关重要.
研究的目的:
- 研究基于的化物矿的结构,电子和热电性能.
- 评估它们对于热电能转换的适用性.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 一般化梯度近似 (GGA) 功能用于结构分析.
- 对于电子和热电特性而言,改性贝克-约翰逊 (mBJ) 潜力.
- 博尔兹曼运输方程用于运输属性分析.
主要成果:
- 研究的矿表现出半导体行为.
- 分析证实了热电应用的有利电子带结构.
- 运输特性表明热电能收获的潜力很好.
结论:
- 基化物矿具有可取的半导体特性.
- 这些材料是高效热电设备的有希望的候选材料.
- DFT计算为其潜在应用提供了有价值的见解.
相关概念视频
Ionic Crystal Structures
14.2K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.2K
Metallic Solids
18.3K
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....
18.3K
Structures of Solids
14.1K
Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
14.1K
Alkali Metals
19.2K
Group 1 elements are soft and shiny metallic solids. They are malleable, ductile, and good conductors of heat and electricity. The melting points of the alkali metals are unusually low for metals and decrease going down the group, while the density increases going down the group with the exception of potassium (Table 1).
Table 1: Properties of the alkali metals
Table 1: Properties of the alkali metals
19.2K


