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

Abstract

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]
+ Show Author Affiliations
  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:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1483568
Alternate Identifier(s):
OSTI ID: 1416250
Report Number(s):
IS-J-9818
Journal ID: ISSN 2513-0390
Grant/Contract Number:  
11374063; 11404348; 2013CBA01505; AC02-07CH11358; 320081
Resource Type:
Accepted Manuscript
Journal Name:
Advanced Theory and Simulations
Additional Journal Information:
Journal Volume: 1; Journal Issue: 1; Journal ID: ISSN 2513-0390
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; channel materials; DFT calculations; one‐dimensional materials; SbSeI; SbSI; SbSBr; thermoelectric performance

Citation Formats

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., 2018. Web. doi:10.1002/adts.201700005.
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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. https://doi.org/10.1002/adts.201700005
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Peng, Bo, Xu, Ke, Zhang, Hao, Ning, Zeyu, Shao, Hezhu, Ni, Gang, Li, Jing, Zhu, Yongyuan, Zhu, Heyuan, and Soukoulis, Costas M. Fri . "1D SbSeI, SbSI, and SbSBr With High Stability and Novel Properties for Microelectronic, Optoelectronic, and Thermoelectric Applications". United States. https://doi.org/10.1002/adts.201700005. https://www.osti.gov/servlets/purl/1483568.
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@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 = {Fri Jan 05 00:00:00 EST 2018},
month = {Fri Jan 05 00:00:00 EST 2018}
}
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https://doi.org/10.1002/adts.201700005
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Figures / Tables:

Table I Table I: Optimized lattice constants of SbSeI, SbSI and SbSBr.
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    Works referencing / citing this record:

    Heavy pnictogen chalcohalides: the synthesis, structure and properties of these rediscovered semiconductors
    journal, January 2018

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    • DOI: 10.1063/1.5058166
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