The thermal and electrical properties of the promising semiconductor MXene Hf2CO2

doi:10.1038/srep27971

	The thermal and electrical properties of the promising semiconductor MXene Hf2CO2
	Du, Shiyu 1; Francisco, Joseph S.5; Zha, Xian-Hu 1; Huang, Qing 1; He, Jian 2; He, Heming 3; Zhai, Junyi 4
刊名	SCIENTIFIC REPORTS
	2016-06-15
卷号	6
ISSN号	2045-2322
DOI	10.1038/srep27971
文献子类	Article
英文摘要	With the growing interest in low dimensional materials, MXenes have also attracted considerable attention recently. In this work, the thermal and electrical properties of oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes are investigated using first-principles calculations. Hf2CO2 is determined to exhibit a thermal conductivity better than MoS2 and phosphorene. The room-temperature thermal conductivity along the armchair direction is determined to be 86.25-131.2 Wm(-1) K-1 with a flake length of 5-100 mu m. The room temperature thermal expansion coefficient of Hf2CO2 is 6.094 x 10(-6) K-1, which is lower than that of most metals. Moreover, Hf2CO2 is determined to be a semiconductor with a band gap of 1.657 eV and to have high and anisotropic carrier mobility. At room temperature, the Hf2CO2 hole mobility in the armchair direction (in the zigzag direction) is determined to be as high as 13.5 x 10(3) cm(2)V(-1)s(-1) (17.6 x 10(3) cm(2)V(-1)s(-1)). Thus, broader utilization of Hf2CO2, such as the material for nanoelectronics, is likely. The corresponding thermal and electrical properties of Ti2CO2 and Zr2CO2 are also provided. Notably, Ti2CO2 presents relatively lower thermal conductivity but much higher carrier mobility than Hf2CO2. According to the present results, the design and application of MXene based devices are expected to be promising.
WOS关键词	TRANSITION-METAL CARBIDES ; 2-DIMENSIONAL TITANIUM CARBIDE ; HIGH VOLUMETRIC CAPACITANCE ; LAYER BLACK PHOSPHORUS ; MECHANICAL-PROPERTIES ; ION BATTERIES ; INTERCALATION ; CONDUCTIVITY ; TRANSISTORS ; FILMS
WOS研究方向	Science & Technology - Other Topics
语种	英语
出版者	NATURE PUBLISHING GROUP
WOS记录号	WOS:000384602500001
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170156]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Du, Shiyu
作者单位	1.Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Specialty Fibers & Nucl Energy Mat, Ningbo 315201, Zhejiang, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dept Biotechnol, Ctr Translat Med, Dalian 116023, Liaoning, Peoples R China 3.State Nucl Power Res Inst, Beijing 100029, Peoples R China 4.Chinese Acad Sci, Beijing Inst Nanoenergy & Nanosyst, Beijing 10083, Peoples R China 5.Purdue Univ, Dept Chem & Earth & Atmospher Sci, W Lafayette, IN 47906 USA
推荐引用方式 GB/T 7714	Du, Shiyu,Francisco, Joseph S.,Zha, Xian-Hu,et al. The thermal and electrical properties of the promising semiconductor MXene Hf2CO2[J]. SCIENTIFIC REPORTS,2016,6.
APA	Du, Shiyu.,Francisco, Joseph S..,Zha, Xian-Hu.,Huang, Qing.,He, Jian.,...&Zhai, Junyi.(2016).The thermal and electrical properties of the promising semiconductor MXene Hf2CO2.SCIENTIFIC REPORTS,6.
MLA	Du, Shiyu,et al."The thermal and electrical properties of the promising semiconductor MXene Hf2CO2".SCIENTIFIC REPORTS 6(2016).