Related Experiment Video
Updated: Aug 5, 2026
10:42
Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of Chalcogenidoplumbates(II or IV)
Published on: December 29, 2016
Complementary Chalcogen Ordering Enables Energetically Favorable and Multifunctional Two-Dimensional Transition-Metal
Lingmin Xu1, Zhen Gao1, Fengxian Ma1
1College of Physics, Hebei Key Laboratory of Photophysics Research and Application, Hebei Normal University, 050024 Shijiazhuang, China.
The Journal of Physical Chemistry Letters
|July 27, 2026
Summary
Complementary chalcogen ordering in 2D transition-metal dichalcogenides (TMDCs) offers stable, symmetry-broken materials. This approach unlocks diverse functionalities beyond traditional Janus TMDCs.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid-State Chemistry
Background:
- Intrinsic mirror symmetry in 2D transition-metal dichalcogenides (TMDCs) limits desirable properties.
- Janus TMDCs break symmetry but suffer from strain and structural instability.
- Stable, functional symmetry-broken TMDCs are crucial for advanced applications.
Purpose of the Study:
- To introduce complementary chalcogen ordering as a novel strategy for symmetry breaking in 2D TMDCs.
- To design stable, symmetry-broken TMDC monolayers with retained functionality.
- To explore the potential of these new materials for diverse applications.
Main Methods:
- Computational screening of transition metals (M) in 2D MSSe monolayers with complementary chalcogen ordering.
- Energetic evaluation comparing proposed structures with Janus counterparts.
- Analysis of electronic structures, magnetic ground states, and physical properties.
Main Results:
- Nearly 79% of complementary chalcogen-ordered structures are more stable than Janus TMDCs.
- Five highly stable monolayers were identified with varied magnetic (nonmagnetic, ferromagnetic, antiferromagnetic) and electronic (metallic, semiconducting) properties.
- Demonstrated diverse functionalities including high Curie temperatures, phototunable spin textures, ferroelasticity, and enhanced thermoelectric performance.
Conclusions:
- Complementary chalcogen ordering is a general and effective design principle for stabilizing symmetry-broken 2D TMDCs.
- This strategy overcomes limitations of Janus TMDCs, enabling new functionalities.
- The identified stable monolayers offer promising platforms for next-generation electronic and spintronic devices.
More Related Videos
08:50Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
Published on: November 28, 2017
08:12Ohmic Contact Fabrication Using a Focused-ion Beam Technique and Electrical Characterization for Layer Semiconductor Nanostructures
Published on: December 5, 2015
Related Concept Videos
02:42Valence Bond Theory
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
02:58Crystal Field Theory - Octahedral Complexes
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:57Coordination Number and Geometry
For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:37Metallic Solids
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
02:52Stereoisomerism
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...