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Two-dimensional semiconductors ZrNCl and HfNCl: Stability, electric transport, and thermoelectric properties
- Two-dimensional semiconductors ZrNCl and HfNCl: Stability, electric transport, and thermoelectric properties
- Yun, Won Seok; Lee, Jae Dong
- DGIST Authors
- Lee, Jae Dong
- Issue Date
- Scientific Reports, 7
- Article Type
- AUGMENTED-WAVE METHOD; INTERCALATION COMPOUNDS; LAYER PHOSPHORENE; MONOLAYER MOS2; SUPERCONDUCTIVITY; ANISOTROPY; CRYSTALS; MOBILITY
- 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.
- NATURE PUBLISHING GROUP
- Related Researcher
Lee, Jae Dong
Light and Matter Theory Laboratory
Theoretical Condensed Matter Physics; Ultrafast Dynamics and Optics; Nonequilibrium Phenomena
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- Department of Emerging Materials ScienceLight and Matter Theory Laboratory1. Journal Articles
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