High-Throughput Screening Delafossite CuMO2 (M = IIIA, 3d, 4d, 5d, and RE) Optoelectronic Functional Materials Based on First-Principles Calculations

长石 带隙 密度泛函理论 三元运算 材料科学 光电子学 化学 计算化学 氧化物 计算机科学 冶金 程序设计语言
作者
Ting Zhao,Qing-Lu Liu,Zong‐Yan Zhao
出处
期刊:Journal of Physical Chemistry C [American Chemical Society]
卷期号:123 (23): 14292-14302 被引量:32
标识
DOI:10.1021/acs.jpcc.9b04481
摘要

To design and develop high-performance optoelectronic functional materials, the crystal structures and compositions should be fully considered. Copper-based chalcogenides as the core materials of optoelectronic applications have unique advantages and have attracted increasing attention. Among many copper (Cu)-based chalcogenides, ternary compounds of CuMO2 with delafossite structures have been used as promising candidates in many optoelectronic fields. However, there is not a comprehensive understanding of the variations of the intrinsic nature of delafossite CuMO2 compounds because of M3+-ion substitution. To solve these issues, CuMO2 (M = IIIA, 3d, 4d, 5d, and RE elements, a total number of 49) compounds are systematically analyzed by density functional theory based on a high-throughput computational platform. In the quasi-two-dimensional layered superlattice structure of the delafossite CuMO2 compound, the transport behavior of photogenerated carriers is affected mainly by the Cu hexagonal closed plane. The [CuO2] dumbbell structure and [MO6] octahedra mainly determine the generation of carriers excited by incident photons. The [CuM3O] tetrahedra that connect the other motifs mainly affect the behaviors between the generation and transport of photogenerated carriers. Furthermore, the heteroatomic interactions in the [CuM3O] tetrahedra are the decisive factors for the band gap values of delafossite CuMO2 compounds, which can be quantitatively described by the physical properties of the M component and can accurately predict the band gap value. Finally, these 49 delafossite CuMO2 compounds are classified and screened for the potential optoelectronic applications according to requirements and screening criteria of the band gap values for different optoelectronic functional applications. These calculated results will contribute to the further development of novel Cu-based optoelectronic functional materials and provide scientific support and theoretical guidance for subsequent related research.
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
刚刚
刚刚
1秒前
1秒前
达鸟啊完成签到,获得积分10
1秒前
1秒前
三十发布了新的文献求助10
2秒前
斯文败类应助dabai采纳,获得10
2秒前
小火苗发布了新的文献求助10
3秒前
小小橙发布了新的文献求助10
3秒前
5秒前
澡雪发布了新的文献求助10
5秒前
伶俐绮发布了新的文献求助10
5秒前
安详的自中完成签到,获得积分10
6秒前
shuiliuyuzai完成签到,获得积分10
6秒前
仿生人发布了新的文献求助10
7秒前
7秒前
Sunrising发布了新的文献求助10
8秒前
田様应助淡然的小萱采纳,获得10
8秒前
8秒前
书生发布了新的文献求助10
9秒前
9秒前
10秒前
Wenson发布了新的文献求助10
11秒前
tututu发布了新的文献求助30
11秒前
12秒前
3120221053完成签到,获得积分10
12秒前
13秒前
巧克力蛋仔完成签到 ,获得积分10
15秒前
dabai发布了新的文献求助10
15秒前
rym完成签到 ,获得积分10
15秒前
沉静天思发布了新的文献求助10
15秒前
binz完成签到,获得积分10
15秒前
书生完成签到,获得积分10
16秒前
18秒前
大模型应助澡雪采纳,获得10
18秒前
18秒前
18秒前
21秒前
香蕉觅云应助Emmm采纳,获得10
21秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
Picture Books with Same-sex Parented Families: Unintentional Censorship 700
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Nucleophilic substitution in azasydnone-modified dinitroanisoles 500
不知道标题是什么 500
Indomethacinのヒトにおける経皮吸収 400
Effective Learning and Mental Wellbeing 400
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 3976058
求助须知:如何正确求助?哪些是违规求助? 3520294
关于积分的说明 11202245
捐赠科研通 3256804
什么是DOI,文献DOI怎么找? 1798471
邀请新用户注册赠送积分活动 877610
科研通“疑难数据库(出版商)”最低求助积分说明 806496