氧污染对单层GeSe影响的计算研究
Effects of Oxygen Contamination on Monolayer GeSe: A computational study
摘要：
自然氧化是大多数新型二维材料力学和电学性能退化的共同机制。从另一个角度来看，可控氧化是调整材料性能的一种选择，扩大了现实世界应用的可能性。了解氧化引起的电子结构的变化是非常可取的新材料，如单层GeSe，这是一个新的候选近红外光电探测器。利用第一性原理计算研究了氧缺陷对GeSe单层结构和电子性质的影响。计算结果表明，氧化是一个放热过程，在锗位上成核。氧化可以引起严重的局部变形的单层GeSe结构，并引入了深态的带隙或导带边缘附近的浅态。此外，氧化使带隙增加高达23%，并且可以引起直接到间接的带隙转变。这些结果表明，自然或有意诱导的单层GeSe氧化可以是新的光电性能的来源，增加了另一个重要的构建块的二维层状材料。
英文摘要：
Natural oxidation is a common degradation mechanism of both mechanical and electronic properties for most of the new two-dimensional materials. From another perspective, controlled oxidation is an option to tune material properties, expanding possibilities for real-world applications. Understanding the electronic structure modifications induced by oxidation is highly desirable for new materials like monolayer GeSe, which is a new candidate for near-infrared photodetectors. By means of first-principles calculations, we study the influence of oxygen defects on the structure and electronic properties of the single layer GeSe. Our calculations show that the oxidation is an exothermic process, and it is nucleated in the germanium sites. The oxidation can cause severe local deformations on the monolayer GeSe structure and introduces a deep state in the bandgap or a shallow state near the conduction band edge. Furthermore, the oxidation increases the bandgap by up to 23 %, and may induce direct to indirect bandgap transitions. These results suggest that the natural or intentionally induced monolayer GeSe oxidation can be a source of new optoelectronic properties, adding another important building block to the two-dimensional layered materials.
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