对2D组-III三元化物单层化合物的计算研究 MNTe (M, N = In, Ga, Al)
S J Khengar1, P R Parmar1, Nidhi Modi2
1Department of Physics, Veer Narmad South Gujarat University, Surat 395007, Gujarat, India.
新型二维III组三元化物单层 (G3TCM) 化合物在能量上有利,在动态上稳定. 这些半导体由于增强的光吸收和可调节的带隙,显示了光电子领域的潜力.
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
- 计算化学的计算化学
背景情况:
- 二维 (2D) 材料具有独特的电子和光学特性.
- 第三组三元素单层 (G3TCM) 是一个具有潜在应用的材料类别.
研究的目的:
- 研究新型2D G3TCM化合物的结构,电子和光学特性.
- 评估这些材料在光电子中的稳定性和潜在应用.
主要方法:
- 使用密度函数理论 (DFT) 的第一原则计算.
- 对于动态稳定的Phonon计算.
- 对于热力学稳定性的ab-initio分子动力学.
- 带对齐计算用于光催化行为.
主要成果:
- G3TCM化合物具有稳定的二维六角蜂结构.
- 这些材料在能源上有利,在动态上稳定.
- G3TCM是半导体,间接带隙较小,在可见和紫外线区域显示红移光吸收.
- 观察到折射率增加和高紫外线活性,零反射和最大吸收在6-8 eV范围内.
结论:
- 2D G3TCM单层是稳定的,并且具有有前途的光电子特性.
- 它们的可调节带隙和增强的光吸收使它们适用于紫外线可见光探测器,吸收器和涂料材料.
- 需要对它们的光催化潜力进行进一步的研究.
更多相关视频
08:12Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
Published on: December 5, 2015
08:50Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
Published on: November 28, 2017
相关概念视频
Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
Predicting Molecular Geometry
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Valence Bond Theory
Ionic Crystal Structures
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...
VSEPR Theory and the Effect of Lone Pairs
