TlInS2
Thallium indium disulfide
TlInS2 is a ternary semiconductor material belonging to the thallium-based chalcogenide family. It is primarily studied for its potential in optoelectronic devices and non-linear optical applications due to its unique layered crystalline structure.
InSTl
Overview
Key Properties
Cross-validated computational properties for TlInS2, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.47–1.29 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TlInS2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.47 | 0.0000 | -4.129 | 6.58 |
| R-3m (No. 166) | trigonal | 0.69 | 0.0023 | -4.126 | 6.55 |
| C2/c (No. 15) | monoclinic | 1.29 | 0.0057 | -4.123 | 5.59 |
| I4/mcm (No. 140) | tetragonal | 0.95 | 0.0155 | -4.113 | 6.09 |
| P1 (No. 1) | triclinic | 0.86 | 0.3641 | -3.764 | 5.25 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.4624 | -3.666 | 5.23 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.5335 | -3.595 | 4.76 |
| I4/mcm (No. 140) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.42 |
| P-6m2 (No. 187) | — | — | — | — | — |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.57 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 6.65 |
Uses
Applications
Where TlInS2 is used.
OptoelectronicsNon-linear opticsPhotodetectorsSolid-state research
Reference
Frequently Asked Questions
Common questions about TlInS2, answered from cross-validated data.
What is TlInS2?
TlInS2 is a ternary semiconductor material belonging to the thallium-based chalcogenide family. It is primarily studied for its potential in optoelectronic devices and non-linear optical applications due to its unique layered crystalline structure.
More questions
What is TlInS2 used for?
TlInS2 is used in optoelectronics, non-linear optics, photodetectors, and solid-state research.
What is the band gap of TlInS2?
TlInS2 has a DFT-computed band gap of 0.47–1.29 eV across 26 reported structures.
Is TlInS2 a metal, semiconductor, or insulator?
With a band gap up to 1.29 eV it is a semiconductor.
Is TlInS2 thermodynamically stable?
Yes — TlInS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TlInS2?
The lowest-energy reported polymorph of TlInS2 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of TlInS2?
The computed density of the ground-state structure of TlInS2 is 6.58 g/cm³.
How many polymorphs of TlInS2 are known?
26 structures of TlInS2 are reported across 3 databases, spanning 7 distinct space groups.
What elements does TlInS2 contain?
TlInS2 contains In, S, and Tl (3 elements).
Where does the data for TlInS2 come from?
TlInS2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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