Two-dimensional wide-band-gap nitride semiconductors: Single-layer 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mo>−</mml:mo><mml:mi>X</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">S</mml:mi><mml:mo>,</mml:mo><mml:mi mathvariant="normal">Se</mml:mi><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mtext>and</mm

Lin, Jiahe; Zhang, Hong; Cheng, Xinlu; Miyamoto, Yoshiyuki

doi:10.1103/physrevb.94.195404

Cited by 22 publications

(22 citation statements)

References 27 publications

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“…2.825 eV for 1T-SN 2 . 37 The co-existence of both out-of-plane and in-plane negative Poisson's ratios indicates 3D auxetic properties for this new material, 10c which may have applications in mechanical or optoelectronics devices.…”

Section: Dalton Transactions Perspectivementioning

confidence: 98%

“…In 2016 Zhang and co-workers investigated the stability, electronic structure and optical properties of a P3m1 phase of 1T-EN 2 (E = S, Se, Te) by means of DFT calculations (the prefix 1T refers to one layer per trigonal unit cell). 37 The calculated crystal structure of the two-dimensional material 1T-SN 2 is comprised of six-coordinated S atoms and three-coordinate N centres (Fig. 6a).…”

Section: The Isomers Nns and Nsnmentioning

confidence: 99%

“…These findings suggest that the binary chalcogen nitrides 1T-EN 2 are promising materials for applications in optoelectronic devices. 37 Earlier this year Chen and co-workers proposed a new phase of the SN 2 monolayer, namely S-SN 2 , by using first-principles calculations combined with the particle-swarm optimisation method. 38 The structure of S-SN 2 belongs to the space group P4M2 and incorporates four-coordinate S atoms and two-coordinate nitrogen centres (Fig.…”

Section: Dalton Transactions Perspectivementioning

confidence: 99%

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Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Chivers

Laitinen

2020

Dalton Trans.

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Section: Dalton Transactions Perspectivementioning

confidence: 98%

Section: The Isomers Nns and Nsnmentioning

confidence: 99%

Section: Dalton Transactions Perspectivementioning

confidence: 99%

See 1 more Smart Citation

Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Chivers

Laitinen

2020

Dalton Trans.

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“…Also, those with further suitable band‐edge positions are highly expected for sunlight‐driven water‐splitting as efficient photocatalyst due to their high surface ratio. Binary alloys of group IV–V elements (AB, A═Si, Ge and B═P, As) adopting layered structures provide us another family of 2D materials. Based on the well‐known top‐to‐down synthesizing strategy, few‐layered group IV–V compounds have been experimentally realized .…”

Section: Calculated Lattice Parameters Space Group Layer Thicknessmentioning

confidence: 99%

Low‐Energy GeP Monolayers with Natural Type‐II Homojunctions for SunLight‐Driven Water Splitting

Jiao

Zhou

et al. 2019

Physica Rapid Research Ltrs

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The discovery of two new GeP monolayers (GeP‐2 and GeP‐4) with structural similarity to the experimentally synthesized C2/m (GeP‐3) phase, that their structures can be decomposed to hypothetical (2,2), (4,4), and (3,3) GeP nanotubes, respectively, is reported. The calculated total energies show that both GeP‐2 and GeP‐4 possess comparable stabilities to the experimentally realized GeP‐3, and they are confirmed to be dynamically stable according to their phonon vibrational spectrum. The current study also shows that three homojunctions (GeP‐2 and GeP‐4, GeP‐2 and GeP‐3, and GeP‐3 and GeP‐4) with perfect boundary can be naturally formed in GeP‐2, GeP‐3, and GeP‐4. The HSE06‐based electronic properties show that GeP‐2, GeP‐3, GeP‐4, and their homojunctions possess suitable band alignment and type‐II features for sunlight‐driven water‐splitting at both pH = 0 and pH = 7. These low‐energy GeP monolayers are desirable targets and highly expected to be synthesized in future experiments in view of their structural compatibility to GeP‐3 and the potential applications in water‐splitting.

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“…First, the frequency-dependent dielectric function 3(u) ¼ 3 1 (u) + i3 2 (u) is calculated, and then the absorption coefficient as a function of photon energy is evaluated according to the following expression. 51,52 aðEÞ ¼ 4pe hc…”

Section: Optical Properties and Vibrational Modementioning

confidence: 99%

Stable sandwich structures of two-dimensional iron borides FeB_xalloy: a first-principles calculation

Zhao

Yang

et al. 2017

RSC Adv.

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Two-dimensional wide-band-gap nitride semiconductors: Single-layer 1T−XN2(X=S,Se, and

Cited by 22 publications

References 27 publications

Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Low‐Energy GeP Monolayers with Natural Type‐II Homojunctions for SunLight‐Driven Water Splitting

Stable sandwich structures of two-dimensional iron borides FeB_xalloy: a first-principles calculation

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Two-dimensional wide-band-gap nitride semiconductors: Single-layer 1T−XN2(X=S,Se, and

Cited by 22 publications

References 27 publications

Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Neutral binary chalcogen–nitrogen and ternary S,N,P molecules: new structures, bonding insights and potential applications

Low‐Energy GeP Monolayers with Natural Type‐II Homojunctions for SunLight‐Driven Water Splitting

Stable sandwich structures of two-dimensional iron borides FeBxalloy: a first-principles calculation

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Stable sandwich structures of two-dimensional iron borides FeB_xalloy: a first-principles calculation