Electronegativity regulation on opt-electronic properties of non van der Waals two-dimensional material: Ga2O3
Electronegativity regulation on opt-electronic properties of non van der Waals two-dimensional material: Ga2O3
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非范德华二维材料Ga2O3光电性质的电负性调控
DOI：
10.1016/j.commatsci.2020.109692
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发表时间：
2020
影响因子：
3.3
通讯作者：
Huo Mingxue
中科院分区：
文献类型：
--
作者：
Wei Yidan;Liu Chaoming;Wang Tianqi;Zhang Yanqing;Qi Chunhua;Li Heyi;Ma Guoliang;Liu Yong;Dong Shangli;Huo Mingxue
二维（2D） ga2o3由于其比块材更优越的性能而拓宽了光电器件的应用领域。在制造过程中采用有效的方法进一步控制其性能成为发展的关键。在这项工作中，我们提出了不同末端和掺杂剂在应变下产生的电负性对二维Ga2O3的光电性质的重要性。随着变形程度的不同，结合能、空位形成能和掺杂能都会发生显著变化。由于电负性的差异，不同的元件可以有效地调节含带隙的电子特性。包括末端和掺杂剂在内的因素在应变下导致光学和电子特性的显著变化。不同的末端会导致不同的介电函数和光学性质的行为，而所有掺杂剂的峰都出现在红外和可见光区域。这些计算结果可为基于二维ga2o3材料的柔性器件设计和开发过程中寻找合适的光电性能提供指导。
Two-dimensional (2D) Ga2O3has broaden the horizon for opt-electronic devices due to its more superior properties than bulk. Further controlling its properties with effective methods in manufacturing process becomes the key of development. In this work, we present the importance of electronegativity resulting from different terminations and dopants under strains on opt-electronic properties of 2D Ga2O3. With different levels of deformation, the binding energy, vacancy formation energy, and doping energy can change significantly. The electronic properties including band gaps can be effectively tuned by different elements resulting from the difference of electronegativities. Factors including terminations and dopants under strains result in noticeable changes for optical and electronic characteristics. Different terminations can lead to unequal behaviors of dielectric functions and optical properties, while peaks from all dopants emerge in infrared and visible regions. These calculations can be used as a guidance to search for suitable opt-electronic properties during design and development of flexible devices based on 2D Ga2O3materials.