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Topologic connection between 2-D layered structures and 3-D diamond structures for conventional semiconductors.

Wang J, Zhang Y - Sci Rep (2016)

Bottom Line: When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials.Each path is found to further split into two branches under tensile strain-low buckled and high buckled structures, which respectively lead to a low and high buckled monolayer structure.Most promising new layered or planar structures identified include BeO, GaN, and ZnO on the tensile strain side, Ge, Si, and GaP on the compressive strain side.

View Article: PubMed Central - PubMed

Affiliation: Department of Electrical and Computer Engineering, The University of North Carolina at Charlotte 9201 University City Boulevard, Charlotte, NC 28223, USA.

ABSTRACT
When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials. However, since graphite can be hypothetically derived from diamond by stretching it along its [111] axis, many 3D materials can also potentially be explored as new candidates for 2D materials. Using a density functional theory, we perform a systematic study over the common Group IV, III-V, and II-VI semiconductors along different deformation paths to reveal new structures that are topologically connected to but distinctly different from the 3D parent structure. Specifically, we explore two major phase transition paths, originating respectively from wurtzite and NiAs structure, by applying compressive and tensile strain along the symmetry axis, and calculating the total energy changes to search for potential metastable states, as well as phonon spectra to examine the structural stability. Each path is found to further split into two branches under tensile strain-low buckled and high buckled structures, which respectively lead to a low and high buckled monolayer structure. Most promising new layered or planar structures identified include BeO, GaN, and ZnO on the tensile strain side, Ge, Si, and GaP on the compressive strain side.

No MeSH data available.


Related in: MedlinePlus

Various structural deformation paths starting from a WZ structure.(a) WZ structure; (b) NiAs structure by translating (Tr) the upper monolayer of WZ; (c)  stacking planar structure by compressing (C) the WZ structure; (d,e), respectively, WZ-HB structure and WZ-LB structure by stretching (S) the WZ structure; (f,g), respectively, NiAs-LB structure NiAs-HB structure by stretching the NiAs structure; and (h) 2D layer structure. The top views of WZ and NiAs structure are also shown next to the respective unit cell.
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f1: Various structural deformation paths starting from a WZ structure.(a) WZ structure; (b) NiAs structure by translating (Tr) the upper monolayer of WZ; (c) stacking planar structure by compressing (C) the WZ structure; (d,e), respectively, WZ-HB structure and WZ-LB structure by stretching (S) the WZ structure; (f,g), respectively, NiAs-LB structure NiAs-HB structure by stretching the NiAs structure; and (h) 2D layer structure. The top views of WZ and NiAs structure are also shown next to the respective unit cell.

Mentions: 2D materials are the subjects of great current interest. Searching for new 2D materials has been primarily focusing on layered materials, such as graphite, transition metal dichalcogenides, black phosphorus123. A large number of layered materials have been surveyed theoretically for their potentials becoming new 2D materials4. Silicene is perhaps the only noticeable 2D material that is considered as being derived from a 3D structure5. Although graphene is commonly viewed as a single layer of a layered material, graphite, there is in fact a topological connection between diamond and graphene: the latter can be viewed as resulting from stretching the former along its [111] axis till the buckling within each bilayer collapses and eventually the bilayers or graphene sheets decouple from each other. This process is illustrated in Fig. 1 along with various other possible related planar or layer structures. By noticing this topological connection, one can envision an alternative avenue for discovering new 2D materials, by exploring wide variety 3D structures of commonly encountered semiconductors. Graphene and BN like 2D materials have been investigated theoretically as monolayers of group IV6, III–V7, and II–VI (ZnO)8. The structural evolution from 3D to layered structures have been studied for C910, BN11, BeO12, and Si13. A related 3D structure NiAs has also been explored for a few binaries: GaN14, ZnO15, and ZnTe16, although the subtle connections among these seemingly very different 3D structures and their topologic connections with different layered structures are not immediately clear. In this work, by examining systematically all the group IV, III–V, and II–VI elemental and binary semiconductors, we offer (1) a comprehensive picture on the topologic connections along different phase transition paths, between a core structure, wurtzite (WZ), and various derivatives: low-buckled and high-buckled layered structures, their asymptotic 2D structures, and NiAs structures; (2) insight to their structural stability and the its dependence on the atomic properties of the elements; (3) predictions for a number of new structures that are potentially achievable experimentally. This work provides guidance to discovering novel 2D materials complementary to those derived from the layered structures, and fundamental insight to the structure-property relationship.


Topologic connection between 2-D layered structures and 3-D diamond structures for conventional semiconductors.

Wang J, Zhang Y - Sci Rep (2016)

Various structural deformation paths starting from a WZ structure.(a) WZ structure; (b) NiAs structure by translating (Tr) the upper monolayer of WZ; (c)  stacking planar structure by compressing (C) the WZ structure; (d,e), respectively, WZ-HB structure and WZ-LB structure by stretching (S) the WZ structure; (f,g), respectively, NiAs-LB structure NiAs-HB structure by stretching the NiAs structure; and (h) 2D layer structure. The top views of WZ and NiAs structure are also shown next to the respective unit cell.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4835777&req=5

f1: Various structural deformation paths starting from a WZ structure.(a) WZ structure; (b) NiAs structure by translating (Tr) the upper monolayer of WZ; (c) stacking planar structure by compressing (C) the WZ structure; (d,e), respectively, WZ-HB structure and WZ-LB structure by stretching (S) the WZ structure; (f,g), respectively, NiAs-LB structure NiAs-HB structure by stretching the NiAs structure; and (h) 2D layer structure. The top views of WZ and NiAs structure are also shown next to the respective unit cell.
Mentions: 2D materials are the subjects of great current interest. Searching for new 2D materials has been primarily focusing on layered materials, such as graphite, transition metal dichalcogenides, black phosphorus123. A large number of layered materials have been surveyed theoretically for their potentials becoming new 2D materials4. Silicene is perhaps the only noticeable 2D material that is considered as being derived from a 3D structure5. Although graphene is commonly viewed as a single layer of a layered material, graphite, there is in fact a topological connection between diamond and graphene: the latter can be viewed as resulting from stretching the former along its [111] axis till the buckling within each bilayer collapses and eventually the bilayers or graphene sheets decouple from each other. This process is illustrated in Fig. 1 along with various other possible related planar or layer structures. By noticing this topological connection, one can envision an alternative avenue for discovering new 2D materials, by exploring wide variety 3D structures of commonly encountered semiconductors. Graphene and BN like 2D materials have been investigated theoretically as monolayers of group IV6, III–V7, and II–VI (ZnO)8. The structural evolution from 3D to layered structures have been studied for C910, BN11, BeO12, and Si13. A related 3D structure NiAs has also been explored for a few binaries: GaN14, ZnO15, and ZnTe16, although the subtle connections among these seemingly very different 3D structures and their topologic connections with different layered structures are not immediately clear. In this work, by examining systematically all the group IV, III–V, and II–VI elemental and binary semiconductors, we offer (1) a comprehensive picture on the topologic connections along different phase transition paths, between a core structure, wurtzite (WZ), and various derivatives: low-buckled and high-buckled layered structures, their asymptotic 2D structures, and NiAs structures; (2) insight to their structural stability and the its dependence on the atomic properties of the elements; (3) predictions for a number of new structures that are potentially achievable experimentally. This work provides guidance to discovering novel 2D materials complementary to those derived from the layered structures, and fundamental insight to the structure-property relationship.

Bottom Line: When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials.Each path is found to further split into two branches under tensile strain-low buckled and high buckled structures, which respectively lead to a low and high buckled monolayer structure.Most promising new layered or planar structures identified include BeO, GaN, and ZnO on the tensile strain side, Ge, Si, and GaP on the compressive strain side.

View Article: PubMed Central - PubMed

Affiliation: Department of Electrical and Computer Engineering, The University of North Carolina at Charlotte 9201 University City Boulevard, Charlotte, NC 28223, USA.

ABSTRACT
When coming to identify new 2D materials, our intuition would suggest us to look from layered instead of 3D materials. However, since graphite can be hypothetically derived from diamond by stretching it along its [111] axis, many 3D materials can also potentially be explored as new candidates for 2D materials. Using a density functional theory, we perform a systematic study over the common Group IV, III-V, and II-VI semiconductors along different deformation paths to reveal new structures that are topologically connected to but distinctly different from the 3D parent structure. Specifically, we explore two major phase transition paths, originating respectively from wurtzite and NiAs structure, by applying compressive and tensile strain along the symmetry axis, and calculating the total energy changes to search for potential metastable states, as well as phonon spectra to examine the structural stability. Each path is found to further split into two branches under tensile strain-low buckled and high buckled structures, which respectively lead to a low and high buckled monolayer structure. Most promising new layered or planar structures identified include BeO, GaN, and ZnO on the tensile strain side, Ge, Si, and GaP on the compressive strain side.

No MeSH data available.


Related in: MedlinePlus