Next Article in Journal
Preparation of Porous Poly(Styrene-Divinylbenzene) Microspheres and Their Modification with Diazoresin for Mix-Mode HPLC Separations
Next Article in Special Issue
Correction: A Novel Silicon Allotrope in the Monoclinic Phase. Materials 2017, 10, 441
Previous Article in Journal
In Situ TEM Study of Microstructure Evolution of Zr-Nb-Fe Alloy Irradiated by 800 keV Kr2+ Ions
Previous Article in Special Issue
Discrete Particle Method for Simulating Hypervelocity Impact Phenomena
Article Menu
Issue 4 (April) cover image

Export Article

Correction published on 22 May 2017, see Materials 2017, 10(5), 561.

Open AccessArticle
Materials 2017, 10(4), 441; doi:10.3390/ma10040441

A Novel Silicon Allotrope in the Monoclinic Phase

Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, China
*
Author to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Received: 1 March 2017 / Revised: 10 April 2017 / Accepted: 18 April 2017 / Published: 22 April 2017
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
View Full-Text   |   Download PDF [3223 KB, uploaded 23 June 2017]   |  

Abstract

This paper describes a new silicon allotrope in the P2/m space group found by first-principles calculations using the Cambridge Serial Total Energy Package (CASTEP) plane-wave code. The examined P2/m-Si belongs to the monoclinic crystal system. P2/m-Si is an indirect band-gap semiconductor with a band gap of 1.51 eV, as determined using the HSE06 hybrid functional. The elastic constants, phonon spectra and enthalpy indicate that P2/m-Si is mechanically, dynamically, and thermodynamically stable. P2/m-Si is a low-density (2.19 g/cm3) silicon allotrope. The value of B/G is less than 1.75, which indicates that the new allotrope is brittle. It is shown that the difference in the elastic anisotropy along different orientations is greater than that in other phases. Finally, to understand the thermodynamic properties of P2/m-Si, the thermal expansion coefficient α, the Debye temperature ΘD, and the heat capacities CP and CV are also investigated in detail. View Full-Text
Keywords: silicon allotrope; first-principles calculations; mechanical properties; thermal properties silicon allotrope; first-principles calculations; mechanical properties; thermal properties
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Bai, C.; Chai, C.; Fan, Q.; Liu, Y.; Yang, Y. A Novel Silicon Allotrope in the Monoclinic Phase. Materials 2017, 10, 441.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Materials EISSN 1996-1944 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top