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首页> 外文期刊>Materials Science and Engineering >Structural stability, tunable electronic and optical properties of two-dimensional WS_2 and GaN heterostructure: First-principles calculations
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Structural stability, tunable electronic and optical properties of two-dimensional WS_2 and GaN heterostructure: First-principles calculations

机译：二维WS_2和GaN异质结构的结构稳定性，可调谐电子和光学性能：第一原理计算

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摘要

Based on first-principles calculations, we explore the structural, electronic and optical properties of WS_2/GaN heterostructure and its response to strain. Calculations reveal that in-plane compressive strain of 1% can cause the structural instability of WS_2/GaN heterostructure while the tensile strain can retain the stability of structure. Under the tensile strain of 10%, the direct bandgap of the WS_2/GaN heterostructure can be tuned significantly and its type-Ⅱ nature of band alignment is preserved. The band offsets at the WS_2-GaN interface coupled with the interlayer polarized field can effectively reduce the recombination of the photoinduced electron-hole pairs. Also, the increasing biaxial tensile strain can rouse the optical absorption for near-infrared light, widening the light harvesting of the WS_2/GaN heterostructure. In addition, vertical strain can also engineer the electronic properties and optical absorption of the WS_2/GaN heterostructure by changing the interlayer coupling. These results indicate that the WS_2/GaN heterostructure has potential applications in optoelectronics.
机译：基于第一原理计算，我们探讨了WS_2 / GaN异质结构的结构，电子和光学性质及其对应变的响应。计算表明，1％的平面内压缩应变会导致WS_2 / GaN异质结构的结构不稳定性，而拉伸应变可以保持结构的稳定性。在10％的拉伸菌株下，可以显着调整WS_2 / GaN异质结构的直接带隙，并保留了带对准的Ⅱ型性质。与层间偏振场耦合的WS_2-GaN接口处的带偏移可以有效地减少光导电的电子孔对的重组。而且，增加双轴拉伸应变可以唤起近红外光的光学吸收，加宽WS_2 / GaN异质结构的光收割。此外，垂直应变还可以通过改变层间耦合来工程通过改变层间耦合来工程电子特性和光学吸收。这些结果表明WS_2 / GaN异质结构具有潜在的光电子应用。

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