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

Open AccessArticle
Materials 2017, 10(4), 441;

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)
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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

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

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