|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.
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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()
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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:

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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