新型二维HfSi2N4单层,具有出色的带隙调制和电子特性调制
Mingyang Yang1, Haiming Huang2,3, Wenyu Zhao4
1School of Materials Science and Engineering, Hubei University of Automotive Technology, Shiyan, 442002, China.
Journal of molecular modeling
|July 2, 2024
概括
本研究探讨了应变,电场和原子吸附如何影响2D HfSi2N4单层的电子特性. 这些因素可以调整带隙,潜在地为先进电子产品创造无旋隙和磁性半导体.
科学领域:
- 计算材料科学科学 计算材料科学
- 凝聚物质物理学 凝聚物质物理学
- 两维材料是二维材料.
背景情况:
- 二维 (2D) 材料具有独特的电子和机械性能.
- 化 (HfSi2N4) 单层是一种有前途的半导体材料.
- 了解外部刺激对HfSi2N4的影响对于设备应用至关重要.
研究的目的:
- 研究应变,电场和原子吸附对HfSi2N4单层电子性能的影响.
- 探索带隙调制和新型半导体特性潜力.
- 评估修改的HfSi2N4结构的稳定性和磁性.
主要方法:
- 使用维也纳初始模拟包 (VASP) 的第一原则计算.
- 使用一般化梯度近似法 (GGA-PBE) 进行HSE06和GGA+U校正.
- 电子结构,机械稳定性和吸附能量的分析.
主要成果:
- HfSi2N4单层是动态,热和机械稳定的,直接带隙为1.87 eV.
- 应变工程将材料转化为间接半导体,增强可见光吸收.
- 高达0.5 eV/Å的电场诱导了无旋隙半导体状态;H,O和F吸附产生稳定的结构,H和F导致磁性半导体特性.
结论:
- HfSi2N4单层的电子特性是通过外部刺激高度调节的.
- 通过工程带隙和磁性特性来创建先进的半导体设备的潜力.
- 展示了HfSi2N4作为未来电子应用的多功能二维材料.
更多相关视频
13:56Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
7.6K
08:12Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
Published on: December 5, 2015
12.3K
相关概念视频
Energy Bands in Solids
822
Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
822
Semiconductors
682
There is variation in the electrical conductivity of materials - metals, semiconductors, and insulators that are showcased with the help of the energy band diagrams.
Metals such as copper (Cu), zinc (Zn), or lead (Pb) have low resistivity and feature conduction bands that are either not fully occupied or overlap with the valence band, making a bandgap non-existent. This allows electrons in the highest energy levels of the valence band to easily transition to the conduction band upon gaining...
Metals such as copper (Cu), zinc (Zn), or lead (Pb) have low resistivity and feature conduction bands that are either not fully occupied or overlap with the valence band, making a bandgap non-existent. This allows electrons in the highest energy levels of the valence band to easily transition to the conduction band upon gaining...
682
Fermi Level
565
The Fermi-Dirac function is represented by an S-shaped curve indicating the probability of an energy state being occupied by an electron at a given temperature. The Fermi level is the energy level at which there is a fifty percent chance of finding an electron, and it is positioned between the lower-energy valence band and the higher-energy conduction band.
At absolute zero temperature, electrons fill all energy states up to the Fermi level, leaving upper states empty. As the temperature rises,...
At absolute zero temperature, electrons fill all energy states up to the Fermi level, leaving upper states empty. As the temperature rises,...
565
Band Theory
15.1K
When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...
15.1K
Fermi Level Dynamics
235
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
235
MOSFET: Enhancement Mode
320
Enhancement-mode MOSFETs are pivotal components in electronics, distinguished by their capacity to act as highly efficient switches. They are part of the larger family of metal-oxide Semiconductor Field-Effect Transistors (MOSFETs). They are available in two types: p-channel and n-channel, each tailored to specific polarity operations.
In their basic form, enhancement-mode MOSFETs are typically non-conductive when the gate-source voltage (Vgs) is zero. This default 'off' state means no...
In their basic form, enhancement-mode MOSFETs are typically non-conductive when the gate-source voltage (Vgs) is zero. This default 'off' state means no...
320
