Mechanical, optoelectronic and transport properties of single-layer Ca2N and Sr2N electrides

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • Bohayra Mortazavi
  • Golibjon R. Berdiyorov
  • Masoud Shahrokhi
  • Timon Rabczuk

Externe Organisationen

  • Bauhaus-Universität Weimar
  • Qatar Environment and Energy Research Institute
  • Barcelona Institute of Science and Technology (BIST)
  • Tongji University
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Details

OriginalspracheEnglisch
Seiten (von - bis)643-652
Seitenumfang10
FachzeitschriftJournal of alloys and compounds
Jahrgang739
Frühes Online-Datum28 Dez. 2017
PublikationsstatusVeröffentlicht - 30 März 2018
Extern publiziertJa

Abstract

Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthesized. We conducted extensive first-principles calculations to explore the mechanical, electronic, optical and transport response of single-layer and free-standing Ca2N and Sr2N electrides to external strain. We show that Ca2N and Sr2N sheets present isotropic elastic properties with positive Poisson's ratios, however, they yield around 50% higher tensile strength along the zigzag direction as compared with armchair. We also showed that the strain has negligible effect on the conductivity of the materials; the current in the system reduces by less than 32% for the structure under ultimate uniaxial strain along the armchair direction. Compressive strain always increases the electronic transport in the systems due to stronger overlap of the atomic orbitals. Our results show that the optical spectra are anisotropic for light polarization parallel and perpendicular to the plane. Interband transition contributions along in-plane polarization are not negligible, by considering this effect the optical properties of Ca2N and Sr2N sheets in the low frequency regime significantly changed. The insight provided by this study can be useful for the future application of Ca2N and Sr2N in nanodevices.

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Mechanical, optoelectronic and transport properties of single-layer Ca2N and Sr2N electrides. / Mortazavi, Bohayra; Berdiyorov, Golibjon R.; Shahrokhi, Masoud et al.
in: Journal of alloys and compounds, Jahrgang 739, 30.03.2018, S. 643-652.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Mortazavi B, Berdiyorov GR, Shahrokhi M, Rabczuk T. Mechanical, optoelectronic and transport properties of single-layer Ca2N and Sr2N electrides. Journal of alloys and compounds. 2018 Mär 30;739:643-652. Epub 2017 Dez 28. doi: 10.1016/j.jallcom.2017.12.276
Mortazavi, Bohayra ; Berdiyorov, Golibjon R. ; Shahrokhi, Masoud et al. / Mechanical, optoelectronic and transport properties of single-layer Ca2N and Sr2N electrides. in: Journal of alloys and compounds. 2018 ; Jahrgang 739. S. 643-652.
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AU - Mortazavi, Bohayra

AU - Berdiyorov, Golibjon R.

AU - Shahrokhi, Masoud

AU - Rabczuk, Timon

N1 - Funding information: B. M. and T. R. greatly acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132 ). G.R.B. acknowledges computational resources provided by the research computing center at Texas A&M University in Qatar.

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Y1 - 2018/3/30

N2 - Electride materials offer attractive physical properties due to their loosely bound electrons. Ca2N, an electride in the two-dimensional (2D) form was successfully recently synthesized. We conducted extensive first-principles calculations to explore the mechanical, electronic, optical and transport response of single-layer and free-standing Ca2N and Sr2N electrides to external strain. We show that Ca2N and Sr2N sheets present isotropic elastic properties with positive Poisson's ratios, however, they yield around 50% higher tensile strength along the zigzag direction as compared with armchair. We also showed that the strain has negligible effect on the conductivity of the materials; the current in the system reduces by less than 32% for the structure under ultimate uniaxial strain along the armchair direction. Compressive strain always increases the electronic transport in the systems due to stronger overlap of the atomic orbitals. Our results show that the optical spectra are anisotropic for light polarization parallel and perpendicular to the plane. Interband transition contributions along in-plane polarization are not negligible, by considering this effect the optical properties of Ca2N and Sr2N sheets in the low frequency regime significantly changed. The insight provided by this study can be useful for the future application of Ca2N and Sr2N in nanodevices.

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