Band offsets and heterostructures of two-dimensional semiconductors
Band offsets and heterostructures of two-dimensional semiconductors
复制标题
二维半导体的能带偏移和异质结构
DOI：
10.1063/1.4774090
复制
发表时间：
2013-01-07
影响因子：
4
通讯作者：
Wu, Junqiao
中科院分区：
文献类型：
--
作者：
Kang, Jun;Tongay, Sefaattin;Wu, Junqiao
用第一性原理计算方法研究了单层和少层过渡金属二硫属化合物MX 2（M = Mo，W; X = S，Se，Te）的能带偏移和异质结构.不同的MX 2单分子膜之间的能带排列计算使用真空水平作为参考，并提出了一个简单的模型来解释所观察到的化学趋势。一些单分子膜和它们的异质结构显示出适合于自发水分解、光化学和光电子学中的潜在应用的能带排列。能带偏移对层数的强烈依赖性也暗示了利用厚度工程图案化量子结构的可能方式。(C)2013年美国物理学会。[http：//dx.doi.org/10.1063/1.4774090]
The band offsets and heterostructures of monolayer and few-layer transition-metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te) are investigated from first principles calculations. The band alignments between different MX2 monolayers are calculated using the vacuum level as reference, and a simple model is proposed to explain the observed chemical trends. Some of the monolayers and their heterostructures show band alignments suitable for potential applications in spontaneous water splitting, photovoltaics, and optoelectronics. The strong dependence of the band offset on the number of layers also implicates a possible way of patterning quantum structures with thickness engineering. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4774090]