skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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]
  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 Lab., 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:
Journal Article: 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.
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. Fri . "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},
issn = {2513-0390},
number = 1,
volume = 1,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Table I Table I: Optimized lattice constants of SbSeI, SbSI and SbSBr.

Save / Share:

Works referenced in this record:

One-dimensional organic lead halide perovskites with efficient bluish white-light emission
journal, January 2017

  • Yuan, Zhao; Zhou, Chenkun; Tian, Yu
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms14051

Bismuth chalcohalides and oxyhalides as optoelectronic materials
journal, March 2016


Measurement of the cleavage energy of graphite
journal, August 2015

  • Wang, Wen; Dai, Shuyang; Li, Xide
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8853

MoS2 transistors with 1-nanometer gate lengths
journal, October 2016


Thin-film Sb2Se3 photovoltaics with oriented one-dimensional ribbons and benign grain boundaries
journal, May 2015


Giant Piezoelectric Size Effects in Zinc Oxide and Gallium Nitride Nanowires. A First Principles Investigation
journal, February 2011

  • Agrawal, Ravi; Espinosa, Horacio D.
  • Nano Letters, Vol. 11, Issue 2
  • DOI: 10.1021/nl104004d

Photoconductivity in the Chalcohalide Semiconductor, SbSeI: a New Candidate for Hard Radiation Detection
journal, May 2013

  • Wibowo, Arief C.; Malliakas, Christos D.; Liu, Zhifu
  • Inorganic Chemistry, Vol. 52, Issue 12
  • DOI: 10.1021/ic401086r

Ferroelectric materials for solar energy conversion: photoferroics revisited
journal, January 2015

  • Butler, Keith T.; Frost, Jarvist M.; Walsh, Aron
  • Energy & Environmental Science, Vol. 8, Issue 3
  • DOI: 10.1039/C4EE03523B

Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials
journal, September 2015

  • Blonsky, Michael N.; Zhuang, Houlong L.; Singh, Arunima K.
  • ACS Nano, Vol. 9, Issue 10
  • DOI: 10.1021/acsnano.5b03394

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

Charge carrier mobility in quasi-one-dimensional systems: Application to a guanine stack
journal, September 2003

  • Beleznay, F. B.; Bogár, F.; Ladik, J.
  • The Journal of Chemical Physics, Vol. 119, Issue 11
  • DOI: 10.1063/1.1595634

Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization
journal, July 2015


Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials
journal, January 2016

  • Ganose, Alex M.; Butler, Keith T.; Walsh, Aron
  • Journal of Materials Chemistry A, Vol. 4, Issue 6
  • DOI: 10.1039/C5TA09612J

Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells
journal, March 2016

  • Butler, Keith T.; McKechnie, Scott; Azarhoosh, Pooya
  • Applied Physics Letters, Vol. 108, Issue 11
  • DOI: 10.1063/1.4943973

Stability and Strength of Transition-Metal Tetraborides and Triborides
journal, June 2012


Crystal structures and elastic properties of superhard Ir N 2 and Ir N 3 from first principles
journal, August 2007


Titanium Trisulfide Monolayer: Theoretical Prediction of a New Direct-Gap Semiconductor with High and Anisotropic Carrier Mobility
journal, May 2015

  • Dai, Jun; Zeng, Xiao Cheng
  • Angewandte Chemie International Edition, Vol. 54, Issue 26
  • DOI: 10.1002/anie.201502107

BiSI Micro-Rod Thin Films: Efficient Solar Absorber Electrodes?
journal, May 2012

  • Hahn, Nathan T.; Self, Jeffrey L.; Mullins, C. Buddie
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 11
  • DOI: 10.1021/jz300515p

Thermoelectric power factor: Enhancement mechanisms and strategies for higher performance thermoelectric materials
journal, November 2015

  • Mehdizadeh Dehkordi, Arash; Zebarjadi, Mona; He, Jian
  • Materials Science and Engineering: R: Reports, Vol. 97
  • DOI: 10.1016/j.mser.2015.08.001

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


PIEZOELECTRIC EFFECT IN THE FERROELECTRIC RANGE IN SbSI
journal, February 1964

  • Berlincourt, D.; Jaffe, Hans; Merz, W. J.
  • Applied Physics Letters, Vol. 4, Issue 3
  • DOI: 10.1063/1.1753963

Demicheleite-(I), BiSI, a new mineral from La Fossa Crater, Vulcano, Aeolian Islands, Italy
journal, February 2010


Synthesis of novel SbSI nanorods by a hydrothermal method
journal, July 2001


Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
journal, September 2012


Band-Structure Effects in Ultrascaled Silicon Nanowires
journal, September 2007

  • Gnani, E.; Reggiani, S.; Gnudi, A.
  • IEEE Transactions on Electron Devices, Vol. 54, Issue 9
  • DOI: 10.1109/TED.2007.902901

Impact of Body-Thickness-Dependent Band Structure on Scaling of Double-Gate MOSFETs: A DFT/NEGF Study
journal, March 2009


Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions
journal, January 2015

  • Zhang, Shengli; Yan, Zhong; Li, Yafei
  • Angewandte Chemie International Edition, Vol. 54, Issue 10
  • DOI: 10.1002/anie.201411246

Electronic and optical properties of SbSBr, SbSI and SbSeI
journal, February 1978


Sonochemical preparation of SbSeI gel
journal, April 2009


Phonons and Ferroelectric Phase Transitions in SbSBr and SbSI and Their Solid Solutions
journal, September 1973


Optical properties of Sb(Se,Te)I and photovoltaic applications
journal, September 2016


The synthesis of SbSI rodlike crystals with studded pyramids
journal, December 2001


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


Beyond methylammonium lead iodide: prospects for the emergent field of ns 2 containing solar absorbers
journal, January 2017

  • Ganose, Alex M.; Savory, Christopher N.; Scanlon, David O.
  • Chemical Communications, Vol. 53, Issue 1
  • DOI: 10.1039/C6CC06475B

Influence of quantum confinement on the electronic structure of the transition metal sulfide T S 2
journal, June 2011


EFFECT OF THE NON‐EQUILIBRIUM CARRIERS ON THE TEMPERATURE HYSTERESIS OF THE PHASE TRANSITION IN SbSI
journal, February 1969

  • Grekov, A. A.; Rodin, A. I.; Fridkin, V. M.
  • Applied Physics Letters, Vol. 14, Issue 4
  • DOI: 10.1063/1.1652739

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


Direct Fabrication of Functional Ultrathin Single-Crystal Nanowires from Quasi-One-Dimensional van der Waals Crystals
journal, September 2016


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

Demicheleite-(Cl), BiSCl, a new mineral from La Fossa crater, Vulcano, Aeolian Islands, Italy
journal, June 2009

  • Demartin, F.; Gramaccioli, C. M.; Campostrini, I.
  • American Mineralogist, Vol. 94, Issue 7
  • DOI: 10.2138/am.2009.3200

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

APPLIED PHYSICS: Enhanced: Moore's Law Forever?
journal, January 2003


Ab initio approach to structural, electronic, and ferroelectric properties of antimony sulphoiodide
journal, June 2016


Electron-Hole Excitations in Semiconductors and Insulators
journal, September 1998


NEW FERROELECTRIC V. VI. VII COMPOUNDS OF THE SbSI TYPE
journal, June 1964

  • Nitsche, R.; Roetschi, H.; Wild, P.
  • Applied Physics Letters, Vol. 4, Issue 12
  • DOI: 10.1063/1.1753944

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

First-principles prediction of charge mobility in carbon and organic nanomaterials
journal, January 2012

  • Xi, Jinyang; Long, Mengqiu; Tang, Ling
  • Nanoscale, Vol. 4, Issue 15
  • DOI: 10.1039/c2nr30585b

Ferroelectricity in SbSI
journal, September 1962


Room-temperature transistor based on a single carbon nanotube
journal, May 1998

  • Tans, Sander J.; Verschueren, Alwin R. M.; Dekker, Cees
  • Nature, Vol. 393, Issue 6680
  • DOI: 10.1038/29954

Sonochemical preparation of SbSI gel
journal, July 2008


CURRENT SATURATION AND PHOTOFERROELECTRIC EFFECT IN SbSI
journal, June 1967

  • Fridkin, V. M.; Groshik, I. I.; Lakhovizkaya, V. A.
  • Applied Physics Letters, Vol. 10, Issue 12
  • DOI: 10.1063/1.1728210

Photoelectrochemistry of n-type antimony sulfoiodide nanowires
journal, February 2015


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

Black phosphorus field-effect transistors
journal, March 2014


Electron-hole excitations and optical spectra from first principles
journal, August 2000


    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.