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Two-dimensional superhard silicon nitrides with widely tunable bandgap, high carrier mobility and hole-doping-induced robust magnetism
The search for new forms of the traditional bulk materials to enrich their interactions and properties is an attractive subject in two-dimensional (2D) materials. In this work, novel tetra-hexa-mixed coordinated 2D silicon nitrides (Si 3 N 4 ) and their analogues are systematically investigated via...
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Published in: | Nanoscale 2023-09, Vol.15 (36), p.14912-14922 |
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Main Authors: | , , , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites |
Online Access: | Get full text |
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Summary: | The search for new forms of the traditional bulk materials to enrich their interactions and properties is an attractive subject in two-dimensional (2D) materials. In this work, novel tetra-hexa-mixed coordinated 2D silicon nitrides (Si
3
N
4
) and their analogues are systematically investigated
via
density functional theory. The results show the global minimum 2D structure, Si
3
N
4
(T-aa), is a highly chemically and thermally stable superhard semiconductor with a wide indirect bandgap (about 6.0 eV), which is widely adjustable under both biaxial strain and vertical electric field. It also possesses anisotropic high carrier mobility, up to 5490 cm
2
V
−1
s
−1
at room temperature. Besides, its nitride analogues of group IV
A
(Si, Ge, Sn, and Pb) exhibit diverse electronic structures with regular bandgap distribution. Remarkably, some nitride analogues display linearly increasing robust magnetism with hole doping. The theoretical Curie temperatures of Si
3
N
4
and Sn
3
N
4
with hole doping (1h
+
per unit cell) are 298 and 180 K, respectively. The Si
3
N
4
(T-aa) and its analogues have a variety of excellent properties to be potentially applied in various fields,
e.g.
, semiconductor electronics, spintronics, high-temperature structural materials, and superhard materials.
The two-dimensional (2D) new forms of ceramic material silicon nitrides and it its nitride analogues with novel properties in mechanics, electronics, and magnetics is an attractive subject in 2D materials. |
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ISSN: | 2040-3364 2040-3372 |
DOI: | 10.1039/d3nr01466e |