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2D SnP3: 具有高载流子迁移率和光吸收率的范德瓦尔斯晶体
王 辰,胡 婷*,阚二军*
作者单位E-mail
王 辰 南京理工大学应用物理系微结构能源研究所南京 210094  
胡 婷* 南京理工大学应用物理系微结构能源研究所南京 210094 thu@njust.edu.cn 
阚二军* 南京理工大学应用物理系微结构能源研究所南京 210094 ekan@njust.edu.cn 
摘要:
本文基于第一性原理计算,预测了二维SnP3层作为新型半导体材料,具有0.71 eV(单层)和1.03 eV(双层)的间接带隙,这与体结构的金属特性不同. 值得注意的是,2D SnP3具有9.171×104 cm2?V-1?s-1的高空穴迁移率和对于整个可见光谱的高光吸收(∽106 cm-1),这预示2D SnP3层有望成为纳米电子学和光电子学的候选材料. 有趣的是,本文发现2D SnP3双层具有与硅类似的电子和光学特性. 考虑到硅基微电子和光伏技术的巨大成功,本文的研究结果将有助于纳米领域的相关研究.
关键词:  磷化锡,电子结构, 第一性原理计算,半导体
DOI:10.1063/1674-0068/cjcp1809212
分类号:
基金项目:
Two-Dimensional VDW Crystal SnP3 with High Carrier Mobility and Extraordinary Sunlight Absorbance
Chen Wang,Ting Hu*,Erjun Kan*
Abstract:
Although bulk SnP3 has been fabricated by experiments in the 1970’s, its electronic and optical properties within several layers have not been reported. Here, based on first-principles calculations, we have predicted two-dimensional SnP3 layers as new semiconducting materials that possess indirect band gaps of 0.71 eV (monolayer) and 1.03 eV (bilayer), which are different from the metallic character of bulk structure. Remarkably, 2D SnP3 possesses high hole mobility of 9.171×104 cm2?V-1?s-1 and high light absorption (∽106 cm-1) in the whole visible spectrum, which predicts 2D SnP3 layers as prospective candidates for nanoelectronics and photovoltaics. Interestingly, we found that 2D SnP3 bilayer shows similar electronic and optical characters of silicon.
Key words:  Stannum phosphide, Electronic properties, First-principles calculations, Semiconductor