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First-Principles Discovery of Novel LiInP2S6 Polymorphs with Promising Optoelectronic Responses.
Pegah Mohammadi1, Arjyama Bordoloi1, Sobhit Singh1,2
1Department of Mechanical Engineering, University of Rochester, Rochester, New York 14627, United States.
Summary
We discovered two new LiInP2S6 crystal structures, with the monoclinic C2/c phase being the most stable. These 2D materials show potential for iontronic and optoelectronic devices due to their tunable properties and UV-vis light absorption.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Solid-State Chemistry
Background:
- Two-dimensional (2D) van der Waals (vdW) metal thiophosphates are gaining attention for their ionic conductivity and tunable properties.
- LiInP2S6 is a promising material with a band gap in the UV-vis range, suitable for optoelectronics and photocatalysis.
Purpose of the Study:
- To computationally investigate unreported polymorphs of LiInP2S6.
- To analyze the stability and properties of these new phases alongside the known one.
Main Methods:
- First-principles density functional theory (DFT) calculations were employed.
- Systematic examination of elastic, mechanical, thermodynamic, dynamic, electronic, and optical properties was performed.
Main Results:
- Two new LiInP2S6 polymorphs (monoclinic C2/c and trigonal P3̅1c in-gap) were identified, with C2/c being the ground state.
- All three polymorphs (including the experimental P3̅1c in-layer phase) were confirmed to be mechanically, thermally, and dynamically stable.
- The P3̅1c in-gap phase shows enhanced stiffness, and all phases exhibit indirect band gaps and strong UV-vis absorption (~3 eV).
Conclusions:
- The discovery of new LiInP2S6 polymorphs expands the understanding of this material class.
- The identified phases possess favorable electronic and optical properties, indicating significant potential for iontronic devices and optoelectronic applications.
