原子与分子物理学报Issue(1)：53-61,9.DOI:10.3969/j.issn.1000-0364.2016.02.010
第一性原理研究［111］晶向硅纳米线电子结构，光学性质与压阻特性的应变效应
First-principles study of the strain effect of electronic structure, optical properties and piezoresistivity of the [111] silicon nanowire
摘要
Abstract
The influences of strain on the electronic structure , optical properties and piezoresistive properties of [111] silicon nanowires have been investigated by the first -principles method based on the density function the-ory with the generalized gradient approximation .The results of band structure and optical properties indicate that:the band gap of [111] silicon nanowires decreases linearly with the increasing compressive strain , and the band gap becomes indirect under the compressive strain;While under the tensile strain , the band gap is still di-rect, but it decreases slightly , and the upper of the valence band of the silicon nanowires is significantly changed .Based on the strain effect of the band structure , optical properties of the silicon nanowires should be changed greatly:in the case of tensile strain , the dielectric peak of the silicon nanowires appeared wide phenom-enon, the optical absorption enhancement in the low energy region , the static refractive index and the peak value of reflectivity spectrum are increased , however , the compressive strain effect on the optical properties is oppo-site.The results of the piezoresistive properties for the silicon nanowires obtained by combining the band struc -ture and the calculation model of piezoresistive coefficient indicate that: When the [ 111 ] silicon nanowires are compressed , the variation of the piezoresistive coefficient with strain is monotonic , which is mainly attributed to the significant change of the hole concentration;Under tensile strain , the variation of the piezoresistive coefficient is fluctuate, which is mainly due to the competition of the increase of effective transmission mass of the hole and the increase of carrier concentration .In a word, the strain effect should be considered when designing the optoe-lectronic and force devices using the silicon nanowires .关键词
硅纳米线/第一性原理/应变效应/电子结构/光学性质/压阻特性Key words
Silicon nanowires/First-principles/Strain effect/Electronic structure/Optical properties/Piezore-sistivity分类
数理科学引用本文复制引用
顾芳,张加宏,陈云云,刘清惓..第一性原理研究［111］晶向硅纳米线电子结构，光学性质与压阻特性的应变效应[J].原子与分子物理学报,2016,(1):53-61,9.基金项目
国家自然科学基金（61306138，61307113）；江苏省自然科学基金（BK2012460）；江苏高校优势学科Ⅱ期建设工程． （）
