Two-dimensional semiconductors ZrNCl and HfNCl: Stability, electrictransport, and thermoelectric properties

Collection with item attached
2017
Item details URL
http://open-repository.kisti.re.kr/cube/handle/open_repository/486606.do
DOI
10.1038/s41598-017-17590-w
Title
Two-dimensional semiconductors ZrNCl and HfNCl: Stability, electrictransport, and thermoelectric properties
Description
This research was supported by the Basic Science Research Program(2016R1A6A3A11934678) through the National Research Foundation of Koreafunded by the Ministry of Education. This was also supported by theBasic Science Research Program (2016R1A2B4013141) through the NationalResearch Foundation of Korea and the DGIST R&D Program (17-BD-0403 &17-BT-02), funded by the Ministry of Science, ICT, and the FuturePlanning.
abstract
Searching for novel two-dimensional (2D) semiconducting materials is a challenging issue. We investigate novel 2D semiconductors ZrNCl and HfNCl which would be isolated to single layers from van der Waals layered bulk materials, i.e., ternary transition-metal nitride halides. Their isolations are unquestionably supported through an investigation of their cleavage energies as well as their thermodynamic stability based on the ab initio molecular dynamics and phonon dispersion calculations. Strain engineering is found to be available for both single-layer (1L) ZrNCl and 1L-HfNCl, where a transition from an indirect to direct band gap is attained under a tensile strain. It is also found that 1L-ZrNCl has an excellent electron mobility of about 1.2 x 10(3) cm(2) V-1 s(-1), which is significantly higher than that of 1L-MoS2. Lastly, it is indicated that these systems have good thermoelectric properties, i.e., high Seebeck coefficient and high power factor. With these findings, 1L-ZrNCl and 1L-HfNCl would be novel promising 2D materials for a wide range of optoelectronic and thermoelectric applications.
provenance
Made available in Cube on 2018-09-28T16:12:06Z (GMT). No. of bitstreams: 0
language
English
author
Yun, Won Seok
Lee, J. D.
orcid
Yun, Won Seok/0000-0002-6710-9807
accessioned
2018-09-28T16:12:06Z
available
2018-09-28T16:12:06Z
issued
2017
citation
SCIENTIFIC REPORTS(7)
issn
2045-2322
uri
http://open-repository.kisti.re.kr/cube/handle/open_repository/486606.do
Funder
과학기술정보통신부
Funding Program
대구경북과학기술원연구운영비지원(0.5)
Project ID
1711063435
Jurisdiction
Rep.of Korea
Project Name
뇌신경 가소성의 증진 연구
rights
openAccess
type
article


Files in This Item

There are no attached files.