σ–π-Band Inversion in a Novel Two-Dimensional Material
Abstract
In this paper, we present a theoretical study of a new type of two-dimensional material exhibiting a pentagonal arrangement of C and Si atoms. Pentagonal SiC2 is investigated with density functional theory-based calculations to show that the buckled nanostructure is dynamically stable, and exhibits an indirect energy band gap and an enhanced electronic dispersion with respect to the all-carbon counterpart. Computed Born effective charges exhibit a significant anisotropy for C and Si atoms that deviates substantially from their static effective charges. We establish an accurate tunability of the vertical location of the p-p-σ and p-p-π bands and show that under compressive biaxial strain the density of states decreases, and conversely for tensile biaxial strain. Finally, this coupling between the tunability of strain-mediated density of states and semiconducting properties in a monolayered structure may allow for the development of applications in semiconducting stretchable electronics.
- Authors:
-
- Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, IL (United States). James Franck Inst.
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Org.:
- Univ. of Chicago, IL (United States)
- OSTI Identifier:
- 1356632
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 119; Journal Issue: 33; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Lopez-Bezanilla, Alejandro, and Littlewood, Peter B. σ–π-Band Inversion in a Novel Two-Dimensional Material. United States: N. p., 2015.
Web. doi:10.1021/acs.jpcc.5b04726.
Lopez-Bezanilla, Alejandro, & Littlewood, Peter B. σ–π-Band Inversion in a Novel Two-Dimensional Material. United States. https://doi.org/10.1021/acs.jpcc.5b04726
Lopez-Bezanilla, Alejandro, and Littlewood, Peter B. Fri .
"σ–π-Band Inversion in a Novel Two-Dimensional Material". United States. https://doi.org/10.1021/acs.jpcc.5b04726. https://www.osti.gov/servlets/purl/1356632.
@article{osti_1356632,
title = {σ–π-Band Inversion in a Novel Two-Dimensional Material},
author = {Lopez-Bezanilla, Alejandro and Littlewood, Peter B.},
abstractNote = {In this paper, we present a theoretical study of a new type of two-dimensional material exhibiting a pentagonal arrangement of C and Si atoms. Pentagonal SiC2 is investigated with density functional theory-based calculations to show that the buckled nanostructure is dynamically stable, and exhibits an indirect energy band gap and an enhanced electronic dispersion with respect to the all-carbon counterpart. Computed Born effective charges exhibit a significant anisotropy for C and Si atoms that deviates substantially from their static effective charges. We establish an accurate tunability of the vertical location of the p-p-σ and p-p-π bands and show that under compressive biaxial strain the density of states decreases, and conversely for tensile biaxial strain. Finally, this coupling between the tunability of strain-mediated density of states and semiconducting properties in a monolayered structure may allow for the development of applications in semiconducting stretchable electronics.},
doi = {10.1021/acs.jpcc.5b04726},
journal = {Journal of Physical Chemistry. C},
number = 33,
volume = 119,
place = {United States},
year = {Fri Jul 24 00:00:00 EDT 2015},
month = {Fri Jul 24 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 84 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004
- Novoselov, K. S.
- Science, Vol. 306, Issue 5696, p. 666-669
Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon
journal, April 2012
- Vogt, Patrick; De Padova, Paola; Quaresima, Claudio
- Physical Review Letters, Vol. 108, Issue 15
Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium
journal, August 2011
- Liu, Cheng-Cheng; Feng, Wanxiang; Yao, Yugui
- Physical Review Letters, Vol. 107, Issue 7
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling
journal, February 2014
- Carrete, Jesús; Li, Wu; Mingo, Natalio
- Physical Review X, Vol. 4, Issue 1
Penta-graphene: A new carbon allotrope
journal, February 2015
- Zhang, Shunhong; Zhou, Jian; Wang, Qian
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 8
Direct Determination of the Chemical Bonding of Individual Impurities in Graphene
journal, November 2012
- Zhou, Wu; Kapetanakis, Myron D.; Prange, Micah P.
- Physical Review Letters, Vol. 109, Issue 20
Electronic and Quantum Transport Properties of Atomically Identified Si Point Defects in Graphene
journal, May 2014
- Lopez-Bezanilla, Alejandro; Zhou, Wu; Idrobo, Juan-Carlos
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 10
Crystal Structure and Chemical Bonding of the High-Temperature Phase of AgN 3
journal, February 2007
- Schmidt, Carsten L.; Dinnebier, Robert; Wedig, Ulrich
- Inorganic Chemistry, Vol. 46, Issue 3
Tuning the Magnetic Properties of New Layered Iron Chalcogenides (BaF) 2 Fe 2– x Q 3 (Q = S, Se) by Changing the Defect Concentration on the Iron Sublattice
journal, April 2015
- Sturza, Mihai; Allred, Jared M.; Malliakas, Christos D.
- Chemistry of Materials, Vol. 27, Issue 9
Electronic structure of silicon-based nanostructures
journal, August 2007
- Guzmán-Verri, Gian G.; Lew Yan Voon, L. C.
- Physical Review B, Vol. 76, Issue 7
Spin-resolved self-doping tunes the intrinsic half-metallicity of AlN nanoribbons
journal, October 2013
- Lopez-Bezanilla, Alejandro; Ganesh, P.; Kent, Paul R. C.
- Nano Research, Vol. 7, Issue 1
Uniaxial Strain on Graphene: Raman Spectroscopy Study and Band-Gap Opening
journal, October 2008
- Ni, Zhen Hua; Yu, Ting; Lu, Yun Hao
- ACS Nano, Vol. 2, Issue 11
Tuning the Optical, Magnetic, and Electrical Properties of ReSe 2 by Nanoscale Strain Engineering
journal, February 2015
- Yang, Shengxue; Wang, Cong; Sahin, Hasan
- Nano Letters, Vol. 15, Issue 3
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
Works referencing / citing this record:
Penta-PdX 2 (X = S, Se, Te) monolayers: promising anisotropic thermoelectric materials
journal, January 2019
- Lan, Yang-Shun; Chen, Xiang-Rong; Hu, Cui-E
- Journal of Materials Chemistry A, Vol. 7, Issue 18
Flexible, auxetic and strain-tunable two dimensional penta-X 2 C family as water splitting photocatalysts with high carrier mobility
journal, January 2019
- Sun, Songsong; Meng, Fanchen; Xu, Yuanfeng
- Journal of Materials Chemistry A, Vol. 7, Issue 13
First Principles Study of Penta-siligraphene as High-Performance Anode Material for Li-Ion Batteries
journal, July 2019
- Wang, Hewen; Wu, Musheng; Tian, Zhengfang
- Nanoscale Research Letters, Vol. 14, Issue 1
Penta-P2X (X=C, Si) monolayers as wide-bandgap semiconductors: A first principles prediction
journal, March 2018
- Naseri, Mosayeb; Lin, Shiru; Jalilian, Jaafar
- Frontiers of Physics, Vol. 13, Issue 3
2D planar penta-MN 2 (M = Pd, Pt) sheets identified through structure search
journal, January 2019
- Zhao, Kexian; Li, Xiaoyin; Wang, Shuo
- Physical Chemistry Chemical Physics, Vol. 21, Issue 1
Negative Poisson's ratio and high-mobility transport anisotropy in SiC 6 siligraphene
journal, January 2018
- Liu, Xiaobiao; Shao, Xiaofei; Yang, Bo
- Nanoscale, Vol. 10, Issue 4
Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si 2 BN
journal, January 2018
- Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh
- Physical Chemistry Chemical Physics, Vol. 20, Issue 33
Exploring new two-dimensional monolayers: pentagonal transition metal borides/carbides (penta-TMB/Cs)
journal, January 2018
- Shao, Yangfan; Shao, Mengmeng; Kawazoe, Yoshiyuki
- Journal of Materials Chemistry A, Vol. 6, Issue 22
Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC 2 by strain-engineering: electronic structure and chemical bonding analysis
journal, January 2017
- Xu, Yuanfeng; Ning, Zeyu; Zhang, Hao
- RSC Adv., Vol. 7, Issue 72
Flexible structural and electronic properties of a pentagonal B 2 C monolayer via external strain: a computational investigation
journal, January 2015
- Li, Fengyu; Tu, Kaixiong; Zhang, Haijun
- Physical Chemistry Chemical Physics, Vol. 17, Issue 37
Predicting two-dimensional pentagonal transition metal monophosphides for efficient electrocatalytic nitrogen reduction
journal, January 2019
- Ying, Yiran; Fan, Ke; Luo, Xin
- Journal of Materials Chemistry A, Vol. 7, Issue 18
Ultrahigh Sensitivity and Selectivity of Pentagonal SiC 2 Monolayer Gas Sensors: The Synergistic Effect of Composition and Structural Topology
journal, September 2019
- Tang, Lin; Cheng, Meng-Qi; Chen, Qing
- physica status solidi (b), Vol. 257, Issue 3
Stabilization of two-dimensional penta-silicene for flexible lithium-ion battery anodes via surface chemistry reconfiguration
journal, January 2019
- Wu, Donghai; Wang, Shuaiwei; Zhang, Shouren
- Physical Chemistry Chemical Physics, Vol. 21, Issue 3
Atomically thin semiconducting penta-PdP 2 and PdAs 2 with ultrahigh carrier mobility
journal, January 2018
- Yuan, Hao; Li, Zhenyu; Yang, Jinlong
- Journal of Materials Chemistry C, Vol. 6, Issue 34
Hydrogen-induced stabilization and tunable electronic structures of penta-silicene: a computational study
journal, January 2015
- Ding, Yi; Wang, Yanli
- Journal of Materials Chemistry C, Vol. 3, Issue 43
Single-layer antiferromagnetic semiconductor with pentagonal structure
journal, November 2018
- Liu, Lei; Kankam, Immanuella; Zhuang, Houlong L.
- Physical Review B, Vol. 98, Issue 20
Theoretical Prediction of an Antimony-Silicon Monolayer $$(\hbox {penta-Sb}_{2}\hbox {Si})$$(penta-Sb2Si): Band Gap Engineering by Strain Effect
journal, January 2018
- Morshedi, Hosein; Naseri, Mosayeb; Hantehzadeh, Mohammad Reza
- Journal of Electronic Materials, Vol. 47, Issue 4
Chemical Functionalization of Pentagermanene Leads to Stabilization and Tunable Electronic Properties by External Tensile Strain
journal, January 2017
- Zhao, Jun; Zeng, Hui
- ACS Omega, Vol. 2, Issue 1
Few-Layer PdSe 2 Sheets: Promising Thermoelectric Materials Driven by High Valley Convergence
journal, June 2018
- Sun, Minglei; Chou, Jyh-Pin; Shi, Lihong
- ACS Omega, Vol. 3, Issue 6
Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers
journal, July 2016
- Zhang, Cunzhi; Zhang, Shunhong; Wang, Qian
- Scientific Reports, Vol. 6, Issue 1
First Principles Study of Penta-siligraphene as High-Performance Anode Material for Li-Ion Batteries
journal, July 2019
- Wang, Hewen; Wu, Musheng; Tian, Zhengfang
- Nanoscale Research Letters, Vol. 14, Issue 1