Effects of barium (Ba) doping on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds - A theoretical investigation using DFT based FP-LAPW approach

三元运算 密度泛函理论 材料科学 硫系化合物 电子结构 电子能带结构 Atom(片上系统) 带隙 凝聚态物理 混合功能 化学 计算化学 物理 嵌入式系统 光电子学 冶金 计算机科学 程序设计语言
作者
Rahul Bhattacharjee,Surya Chattopadhyaya
出处
期刊:Materials Chemistry and Physics [Elsevier BV]
卷期号:199: 295-312 被引量:20
标识
DOI:10.1016/j.matchemphys.2017.06.057
摘要

The effects of doping of Ba atom(s) on structural, electronic and optical properties of binary strontium chalcogenide semiconductor compounds have been investigated theoretically using DFT based FP-LAPW approach by modeling the rock-salt (B1) ternary alloys BaxSr1−xS, BaxSr1−xSe and BaxSr1−xTe at some specific concentrations x = 0.0, 0.25, 0.50, 0.75 and 1.0 and studying their aforesaid properties. The exchange-correlation potentials for their structural properties have been computed using the Wu-Cohen generalized-gradient approximation (WC-GGA) scheme, while those for the electronic and optical properties have been computed using the WC-GGA and Tran-Blaha modified Becke-Johnson (TB-mBJ) scheme. The thermodynamic stability of all the modeled ternary alloys have been investigated by calculating their respective enthalpy of formation. The atomic and orbital origin of different electronic states in the band structure of each of the compounds have been identified from the respective density of states (DOS). Using the approach of Zunger and co-workers, the microscopic origin of band gap bowing has been discussed in term of volume deformation, charge exchange and structural relaxation. Bonding characteristics among the constituent atoms of each of the specimens have been discussed from their charge density contour plots. Optical properties of the binary compounds and ternary alloys have been investigated theoretically in terms of their respective dielectric function, refractive index, normal incidence reflectivity and optical conductivity. Several calculated results have been compared with available experimental and other theoretical data.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
暴躁的海豚完成签到,获得积分10
1秒前
dypdyp应助黄金采纳,获得10
1秒前
1秒前
1秒前
2秒前
2秒前
赵梓昂完成签到,获得积分10
2秒前
3秒前
酷波er应助小白采纳,获得10
3秒前
歆琉完成签到,获得积分10
3秒前
药宫完成签到,获得积分10
3秒前
充电宝应助zhuan采纳,获得10
5秒前
5秒前
好困发布了新的文献求助30
5秒前
smottom应助626采纳,获得40
6秒前
执着卿完成签到,获得积分10
6秒前
卫子萌完成签到,获得积分10
6秒前
顾矜应助pxy采纳,获得10
6秒前
6秒前
silver_lin发布了新的文献求助10
7秒前
小二郎应助暴躁的海豚采纳,获得10
8秒前
gean发布了新的文献求助10
8秒前
8秒前
星辰大海应助Minguk采纳,获得10
9秒前
Zoe完成签到,获得积分10
10秒前
慎二发布了新的文献求助10
10秒前
10秒前
11秒前
11秒前
科目三应助gean采纳,获得10
11秒前
fc小肥杨完成签到,获得积分10
11秒前
11秒前
小雷要学习完成签到,获得积分10
11秒前
12秒前
Allen224发布了新的文献求助10
12秒前
13秒前
仔仔仔平完成签到,获得积分10
13秒前
14秒前
15秒前
自信安南完成签到,获得积分10
15秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
Cognitive Neuroscience: The Biology of the Mind 1000
Technical Brochure TB 814: LPIT applications in HV gas insulated switchgear 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Picture Books with Same-sex Parented Families: Unintentional Censorship 500
Nucleophilic substitution in azasydnone-modified dinitroanisoles 500
不知道标题是什么 500
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3970287
求助须知:如何正确求助?哪些是违规求助? 3515034
关于积分的说明 11176923
捐赠科研通 3250301
什么是DOI,文献DOI怎么找? 1795244
邀请新用户注册赠送积分活动 875732
科研通“疑难数据库(出版商)”最低求助积分说明 805039