|本期目录/Table of Contents|

[1]邢云,钟丹霞,李延杰,等.基于第一性原理研究S替代对CdS x Se 1-x 的晶体结构和电子结构的影响[J].浙江理工大学学报,2014,31-32(自科6):661-665.
　XING Yun,ZHONG Dan xia,LI Yan jie,et al.Study on Effect of S Substitution on Crystal Structure and Electronic Structure of CdS x  Se 1 x  Based on First Principles[J].Journal of Zhejiang Sci-Tech University,2014,31-32(自科6):661-665.
点击复制

基于第一性原理研究S替代对CdS x Se 1-x 的晶体结构和电子结构的影响()
分享到：

浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第31-32卷
期数:
2014年自科6期
页码:
661-665
栏目:
物理与化学
出版日期:
2014-11-10

文章信息/Info

Title:
Study on Effect of S Substitution on Crystal Structure and Electronic Structure of CdS x  Se 1 x  Based on First Principles
文章编号:
1673-3851 (2014) 06-0661-05
作者:
邢云;  钟丹霞;  李延杰;  林秀茶;  宋佳;  钱惠琴;  沈静琴;  王顺利;  李培刚
浙江理工大学光电材料与器件中心, 杭州 310018
Author(s):
XING Yun;  ZHONG Danxia;  LI Yanjie;  LIN Xiucha;  SONG Jia; QIAN Huiqin;  SHEN Jingqin;  WANG Shunli;  LI Peigang
Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University,Hangzhou 310018, China
关键词:
CdSe;  晶体结构;  电子结构;  替代;  CdS x Se 1-x
分类号:
O731
文献标志码:
A
摘要:
基于第一性原理,采用平面波赝势方法,计算并分析了CdS x Se 1-x 的晶体结构和电子结构及不同含量的S含量对CdS x Se 1-x 合金体系性质的影响。计算结果表明,由S部分或全部取代Se后,所形成CdS x Se 1-x 三元合金晶体的晶格常数随着S含量的增加呈线性减小趋势,除S和Se的比例为1∶1外,其他比例的合金晶体所属晶系没有变化,禁带宽度随着S含量的增加逐渐增加;随着S含量的增加,态密度的峰值逐渐向高能量方向偏移;通过对S替代后体系的差分电荷密度分析发现,S元素的替代后,整个体系的电荷进行了重新分布。

参考文献/References:

［1］ Tolbert S H, Herhold A B, Johnson C S, et al. Comparison of quantum confinement effects on the electronic absorption spectra of direct and indirect gap semiconductor nanocrystals［J］. Physical Review Letters, 1994, 73(24): 3266-3267.
［2］ Robel I, Gresback R, Kortshagen U, et al. Universal sizedependent trend in auger recombination in direct gap and indirectgap semiconductor nanocrystals［J］. Physical Review Letters, 2009, 102(17): 177-404.
［3］ Li Y, Zhao B, Zhu S, et al. Purification of CdSe raw material［J］. Journal of Synthetic Crystals, 2004, 33(3): 343-345.
［4］ Bhuse V M, Hankare P P. Low temperature synthesis of cubic CdSe, HgSe and (CdHg) Se thin films and their characterization［J］. Ionics, 2004, 10(3-4): 304-310.
［5］ Hankare  P P, Bhuse V M, Garadkar K M, et al. CdHgSe thin films: preparation, characterization and optoelectronic studies［J］. Semiconductor Science and Technology, 2004, 19(2): 277-278.
［6］ Jin T, Yan C, Wen Z, et al. Elastic and thermodynamic properties of CdSe from firstprinciples calculations［J］. Communications in Theoretical Physics, 2008, 50(1): 220-222.
［7］ Chen X, Mintz A, Hu J, et al. First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dual space density functional theory［J］. Journal of Vacuum Science & Technology B, 1995, 13(4): 1715-1727.
［8］ Chen X, Hua X, Hu J, et al. Band structures of IIVI semiconductors using Gaussian basis functions with separable ab initio pseudopotentials: Application to prediction of band offsets［J］. Physical Review B, 1996, 53(3): 1377-1379.
［9］ Yun S J, Lee G, Kim J S, et al. Electronic structure and optical absorption spectra of CdSe covered with ZnSe and ZnS epilayers［J］. Solid State Communications, 2006, 137(6): 332-337.
［10］ Segall M D, Lindan P J D, Probert M J, et al. Firstprinciples simulation: ideas, illustrations and the CASTEP code［J］. Journal of Physics: Condensed Matter, 2002, 14(11): 2717-2718.
［11］ Chen X, Mintz A, Hu J, et al. First principles studies of band offsets at heterojunctions and of surface reconstruction using Gaussian dualspace density functional theory［J］. Journal of Vacuum Science & Technology B, 1995, 13(4): 1715-1727.
［12］ Benosman N, Amrane N, Aourag H. Calculation of electronic and optical properties of zincblende Zn xCd 1? x Se［J］. Physica B: Condensed Matter, 2000, 275(4): 316-327.
［13］ Stampfl C, Van de Walle C G. Density functional calculations for IIIV nitrides using the local density approximation and the generalized gradient approximation［J］. Physical Review B, 1999, 59(8): 5521-5522.

相似文献/References:

[1]马春霞,陈文兴,吕汪洋,等. 1,10菲绕啉对织物化学镀铜的影响[J].浙江理工大学学报,2011,28(05):685.
　MA Chun xia,CHEN Wen xing,LV Wang yang,et al. The Effect of 1,10Phenanthroline on Electroless Copper Plating on the Fabric[J].Journal of Zhejiang Sci-Tech University,2011,28(自科6):685.
[2]江银枝,时永强,张连群.水杨醛缩环己二胺席夫碱配合物的合成及生物活性[J].浙江理工大学学报,2013,30(04):564.
　JIANG Yinzhi,SHI Yongqiang,ZHANG Lianqun.Synthesis and Biological Activity of Salicylaldehyde Cyclohexanediamine Schiff Base Complex[J].Journal of Zhejiang Sci-Tech University,2013,30(自科6):564.

备注/Memo

备注/Memo:
收稿日期： 2014-04-05
基金项目： 国家自然科学基金(61274017,11074220,51072182,11304283);浙江省大学生科技创新活动计划(2013R406041);浙江省钱江人才计划(QJD1202004);浙江理工大学521人才计划
作者简介： 邢云(1990-),女,内蒙古包头人,硕士研究生,主要从事纳米材料制备与器件制备的研究
通信作者： 李培刚,E-mail:pgli@zstu.edu.cn
更新日期/Last Update: 2014-11-19