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Electronegativity regulation on opt-electronic properties of non van der Waals two-dimensional material: Ga2O3
Computational Materials Science ( IF 3.3 ) Pub Date : 2020-06-01 , DOI: 10.1016/j.commatsci.2020.109692
Yidan Wei , Chaoming Liu , Tianqi Wang , Yanqing Zhang , Chunhua Qi , Heyi Li , Guoliang Ma , Yong Liu , Shangli Dong , Mingxue Huo

Abstract Two-dimensional (2D) Ga2O3 has 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 Ga2O3 materials.

中文翻译:

非范德华二维材料Ga2O3光电特性的电负性调控

摘要 二维 (2D) Ga2O3 因其比块体更优越的性能而拓宽了光电器件的视野。在制造过程中通过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,我们展示了不同终端和掺杂剂在应变下对 2D Ga2O3 光电特性产生的电负性的重要性。随着变形程度的不同,结合能、空位形成能和掺杂能会发生显着变化。由于电负性的不同,不同的元素可以有效地调整包括带隙在内的电子特性。包括终端和应变下的掺杂剂在内的因素会导致光学和电子特性的显着变化。不同的终端会导致介电功能和光学特性的不同行为,而所有掺杂剂的峰值都出现在红外和可见光区域。这些计算可用作在基于 2D Ga2O3 材料的柔性器件的设计和开发过程中寻找合适的光电特性的指导。
更新日期:2020-06-01
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