High thermoelectric performance in Ti2OX2 (X = F, Cl) MOene: A first-principles study incorporating electron–phonon coupling

热电效应 凝聚态物理 联轴节(管道) 声子 材料科学 电子 物理 量子力学 冶金
作者
Yu-Lu Wan,Qiu Yang,Tian Zhang,Zhao-Yi Zeng,Xiang-Rong Chen
出处
期刊:Journal of Applied Physics [American Institute of Physics]
卷期号:135 (12) 被引量:5
标识
DOI:10.1063/5.0196117
摘要

MXenes exhibit significant potential in thermoelectric materials owing to their exceptional electrical conductivity; however, their limited number of semiconductors restricts their application. Thus, it is highly desirable to expand the MXene family beyond carbides and nitrides to broaden their applications in thermoelectricity. In this work, we systematically investigate the thermoelectric transport of Ti2OX2 (X = F, Cl) MOene through comprehensively evaluating the electron–phonon coupling (EPC) from first principles. Our findings first emphasize the limitations of the deformation potential theory method and stress the importance of considering EPC. Ti2OF2 (Ti2OCl2) monolayer exhibits exceptional electronic transport, with Seebeck coefficients reaching 1483.87 (1206.22) μV/K and electrical conductivity reaching 9.5 × 105 (7.6 × 105) Ω−1 m−1 at room temperature for its N-type counterpart. Additionally, the presence of degenerate multiple valleys and peaks significantly enhances their electronic transport. For phonon transport, EPC results in a significant reduction in lattice thermal conductivity (kL) [e.g., at 300 K with 1.44 × 1015 (1.68 × 1015) cm−2 of hole, the reduction is 86.3% (73.3%) for Ti2OF2 (Ti2OCl2)]. Additionally, their kL demonstrates a strong correlation with the density of states at corresponding Fermi levels. Moreover, the kL and total thermal conductivity of P-type Ti2OF2 show T-independence, making it suitable for applications in aviation and thermal insulation materials. Finally, N-type Ti2OF2 and Ti2OCl2 demonstrate superior zT values of 0.63 and 0.9 at 900 K, respectively. This study provides in-depth insights into the superior thermoelectric properties of Ti2OX2 (X = F, Cl) MOene with considering EPC, providing a novel platform for the next-generation thermoelectric field.
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
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
科目三应助panfan采纳,获得10
刚刚
spinon发布了新的文献求助10
1秒前
青天鸟1989完成签到,获得积分10
1秒前
xiu完成签到,获得积分10
1秒前
开心丸子头完成签到 ,获得积分10
2秒前
3秒前
3秒前
3秒前
美好的山槐完成签到,获得积分10
4秒前
大模型应助天天下雨采纳,获得10
5秒前
CC完成签到,获得积分20
6秒前
jxcandice发布了新的文献求助10
6秒前
LL完成签到,获得积分20
7秒前
科研通AI5应助超帅的鹏飞采纳,获得30
8秒前
8秒前
8秒前
BEIBEI完成签到,获得积分10
8秒前
华仔应助木子采纳,获得10
8秒前
枫叶发布了新的文献求助10
9秒前
温婉的勒发布了新的文献求助10
9秒前
sweet雪儿妞妞完成签到 ,获得积分10
9秒前
9秒前
cc完成签到 ,获得积分10
11秒前
英俊的铭应助奇迹采纳,获得10
11秒前
12秒前
12秒前
李爱国应助suusu采纳,获得10
12秒前
科研通AI5应助dearhjl采纳,获得10
13秒前
善学以致用应助KScrazy采纳,获得10
14秒前
decade_32发布了新的文献求助10
14秒前
14秒前
xiaohao完成签到,获得积分10
14秒前
氕1发布了新的文献求助10
15秒前
15秒前
YIQISUDA发布了新的文献求助10
15秒前
zzz完成签到,获得积分10
16秒前
17秒前
17秒前
XZZ发布了新的文献求助30
17秒前
高分求助中
Production Logging: Theoretical and Interpretive Elements 2700
Conference Record, IAS Annual Meeting 1977 1250
Neuromuscular and Electrodiagnostic Medicine Board Review 1000
APA educational psychology handbook, Vol 1: Theories, constructs, and critical issues 700
An Annotated Checklist of Dinosaur Species by Continent 500
岡本唐貴自伝的回想画集 500
Distinct Aggregation Behaviors and Rheological Responses of Two Terminally Functionalized Polyisoprenes with Different Quadruple Hydrogen Bonding Motifs 450
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 物理 生物化学 纳米技术 计算机科学 化学工程 内科学 复合材料 物理化学 电极 遗传学 量子力学 基因 冶金 催化作用
热门帖子
关注 科研通微信公众号,转发送积分 3651732
求助须知:如何正确求助?哪些是违规求助? 3215962
关于积分的说明 9709888
捐赠科研通 2923724
什么是DOI,文献DOI怎么找? 1601392
邀请新用户注册赠送积分活动 754013
科研通“疑难数据库(出版商)”最低求助积分说明 732958