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

Title
Two-dimensional semiconductors ZrNCl and HfNCl: Stability, electric transport, and thermoelectric properties
Authors
Yun, Won SeokLee, Jae Dong
DGIST Authors
Lee, Jae Dong
Issue Date
2017-12
Citation
Scientific Reports, 7
Type
Article
Article Type
Article
Keywords
AUGMENTED-WAVE METHODINTERCALATION COMPOUNDSLAYER PHOSPHORENEMONOLAYER MOS2SUPERCONDUCTIVITYANISOTROPYCRYSTALSMOBILITY
ISSN
2045-2322
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.
URI
http://hdl.handle.net/20.500.11750/5615
DOI
10.1038/s41598-017-17590-w
Publisher
NATURE PUBLISHING GROUP
Related Researcher
  • Author Lee, Jae Dong Light and Matter Theory Laboratory
  • Research Interests Theoretical Condensed Matter Physics; Ultrafast Dynamics and Optics; Nonequilibrium Phenomena
Files:
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Collection:
Department of Emerging Materials ScienceLight and Matter Theory Laboratory1. Journal Articles


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