skip to main content

DOE PAGESDOE PAGES

Title: 1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications

Mechanical exfoliation of 2D materials has triggered an explosive interest in lowdimensional material research. We extend this idea to 1D van derWaals materials. Three 1D semiconductors (SbSeI, SbSI and SbSBr) with high stability and novel electronic properties are discovered using first principles calculations. Both the dynamical and the thermal stability of these 1D materials are examined. We demonstrate that their nanowire thinner than 7 Å can be easily obtained by mechanical exfoliation, hydrothermal method or sonochemical method. The bulk-to-1D transition results in dramatic changes in band gap, effective mass and static dielectric constant due to quantum confinement, making 1D SbSeI a highly promising channel material for transistors with gate length shorter than 1 nm. Under small uniaxial strain, these materials are transformed from indirect into direct band gap semiconductors, paving the way for optoelectronic devices and mechanical sensors. Moreover, the thermoelectric performance of these materials is significantly improved over their bulk counterparts. These highly desirable properties render SbSeI, SbSI and SbSBr promising 1D materials for applications in future microelectronics, optoelectronics, mechanical sensors, and thermoelectrics.
Authors:
 [1] ;  [1] ;  [2] ;  [1] ;  [3] ;  [1] ;  [1] ;  [4] ;  [1] ;  [5]
  1. Fudan Univ., Shanghai (China)
  2. Fudan Univ., Shanghai (China); Nanjing Univ. (China); Ames Lab. and Iowa State Univ., Ames, IA (United States)
  3. Chinese Academy of Sciences (CAS), Ningbo (China)
  4. Nanjing Univ. (China)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States); Inst. of Electronic Structure and Laser (IESL), Crete (Greece)
Publication Date:
Report Number(s):
IS-J-9818
Journal ID: ISSN 2513-0390
Grant/Contract Number:
11374063; 11404348; 2013CBA01505; AC02-07CH11358; 320081
Type:
Accepted Manuscript
Journal Name:
Advanced Theory and Simulations
Additional Journal Information:
Journal Volume: 1; Journal Issue: 1; Journal ID: ISSN 2513-0390
Research Org:
Ames Lab., Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; channel materials; DFT calculations; one‐dimensional materials; SbSeI; SbSI; SbSBr; thermoelectric performance
OSTI Identifier:
1483568
Alternate Identifier(s):
OSTI ID: 1416250

Peng, Bo, Xu, Ke, Zhang, Hao, Ning, Zeyu, Shao, Hezhu, Ni, Gang, Li, Jing, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. 1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications. United States: N. p., Web. doi:10.1002/adts.201700005.
Peng, Bo, Xu, Ke, Zhang, Hao, Ning, Zeyu, Shao, Hezhu, Ni, Gang, Li, Jing, Zhu, Yongyuan, Zhu, Heyuan, & Soukoulis, Costas M. 1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications. United States. doi:10.1002/adts.201700005.
Peng, Bo, Xu, Ke, Zhang, Hao, Ning, Zeyu, Shao, Hezhu, Ni, Gang, Li, Jing, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. 2018. "1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications". United States. doi:10.1002/adts.201700005. https://www.osti.gov/servlets/purl/1483568.
@article{osti_1483568,
title = {1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications},
author = {Peng, Bo and Xu, Ke and Zhang, Hao and Ning, Zeyu and Shao, Hezhu and Ni, Gang and Li, Jing and Zhu, Yongyuan and Zhu, Heyuan and Soukoulis, Costas M.},
abstractNote = {Mechanical exfoliation of 2D materials has triggered an explosive interest in lowdimensional material research. We extend this idea to 1D van derWaals materials. Three 1D semiconductors (SbSeI, SbSI and SbSBr) with high stability and novel electronic properties are discovered using first principles calculations. Both the dynamical and the thermal stability of these 1D materials are examined. We demonstrate that their nanowire thinner than 7 Å can be easily obtained by mechanical exfoliation, hydrothermal method or sonochemical method. The bulk-to-1D transition results in dramatic changes in band gap, effective mass and static dielectric constant due to quantum confinement, making 1D SbSeI a highly promising channel material for transistors with gate length shorter than 1 nm. Under small uniaxial strain, these materials are transformed from indirect into direct band gap semiconductors, paving the way for optoelectronic devices and mechanical sensors. Moreover, the thermoelectric performance of these materials is significantly improved over their bulk counterparts. These highly desirable properties render SbSeI, SbSI and SbSBr promising 1D materials for applications in future microelectronics, optoelectronics, mechanical sensors, and thermoelectrics.},
doi = {10.1002/adts.201700005},
journal = {Advanced Theory and Simulations},
number = 1,
volume = 1,
place = {United States},
year = {2018},
month = {1}
}

Works referenced in this record:

Thermoelectric figure of merit of a one-dimensional conductor
journal, June 1993

New Directions for Low-Dimensional Thermoelectric Materials
journal, April 2007
  • Dresselhaus, M.?S.; Chen, G.; Tang, M.?Y.
  • Advanced Materials, Vol. 19, Issue 8, p. 1043-1053
  • DOI: 10.1002/adma.200600527

Atomically Thin MoS2 A New Direct-Gap Semiconductor
journal, September 2010

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Logic Circuits with Carbon Nanotube Transistors
journal, October 2001
  • Bachtold, Adrian; Hadley, Peter; Nakanishi, Takeshi
  • Science, Vol. 294, Issue 5545, p. 1317-1320
  • DOI: 10.1126/science.1065824

Ballistic carbon nanotube field-effect transistors
journal, August 2003
  • Javey, Ali; Guo, Jing; Wang, Qian
  • Nature, Vol. 424, Issue 6949, p. 654-657
  • DOI: 10.1038/nature01797

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Separation of Metallic from Semiconducting Single-Walled Carbon Nanotubes
journal, July 2003
  • Krupke, Ralph; Hennrich, Frank; Lohneysen, Hilbert V.
  • Science, Vol. 301, Issue 5631, p. 344-347
  • DOI: 10.1126/science.1086534