具有各向异性载流子迁移率和可调带隙的二维碲化硼结构
Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap.
作者信息
Zhang Yukai, Qu Xin, Yang Lihua, Zhong Xin, Wang Dandan, Wang Jian, Sun Baiyang, Liu Chang, Lv Jian, Yang Jinghai
机构信息
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education, College of Physics, Jilin Normal University, Changchun 130103, China.
Key Laboratory of Preparation and Application of Environmental Friendly Materials, College of Physics, Jilin Normal University, Changchun 130103, China.
出版信息
Molecules. 2021 Oct 23;26(21):6404. doi: 10.3390/molecules26216404.
Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed -TeB and -TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. The high dynamical and thermal stabilities of two TeB structures indicate high feasibility for experimental synthesis. The electronic structure calculations show that the two structures are indirect bandgap semiconductors with bandgaps of 2.3 and 2.1 eV, respectively. The hole mobility of the -TeB sheet is up to 6.90 × 10 cm V s. By reconstructing the two structures, we identified two new horizontal and lateral heterostructures, and the lateral heterostructure presents a direct band gap, indicating more probable applications could be further explored for TeB sheets.
具有理想带隙和高载流子迁移率的二维（2D）半导体在电子和光电子应用中具有巨大潜力。在这项工作中，我们结合密度泛函理论（DFT）和粒子群智能全局结构搜索方法，提出了-TeB和-TeB单层结构。两种TeB结构的高动态和热稳定性表明实验合成具有很高的可行性。电子结构计算表明，这两种结构是间接带隙半导体，带隙分别为2.3和2.1 eV。-TeB片的空穴迁移率高达6.90×10 cm²V⁻¹s⁻¹。通过重构这两种结构，我们确定了两种新的水平和横向异质结构，并且横向异质结构呈现出直接带隙，这表明可以进一步探索TeB片更可能的应用。
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