Saved in:
| Main Authors: | , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2407.00880 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866909453396213760 |
|---|---|
| author | Lee, Chi-Cheng Yamada-Takamura, Yukiko |
| author_facet | Lee, Chi-Cheng Yamada-Takamura, Yukiko |
| contents | The electronic structure and phonon dispersion of XS$_2$ with X = Co, Tc, Ti, Ru, Nb, and Rh in the monolayer MoS$_2$ structure with trigonal-prismatic coordination are studied from first principles. Although each XS$_2$ is dynamically unstable, CoS$_2$, TcS$_2$, RuS$_2$, and RhS$_2$ can be stabilized by developing charge density waves in the (2$\times$2) supercell, leading to metal-insulator transitions. Without really needing the metal-insulator transitions and large atomic distortions, additional energy may be gained in the total energy by mixing transition metal elements to create high-entropy combinations for X, presenting a wide range of high-entropy XS$_2$ compounds that exhibit a variety of band structures, including direct- and indirect-gap semiconductors, metals, and semimetals. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_00880 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Stabilizing charge density wave by mixing transition metal elements in monolayer XS$_2$ with trigonal-prismatic coordination Lee, Chi-Cheng Yamada-Takamura, Yukiko Materials Science The electronic structure and phonon dispersion of XS$_2$ with X = Co, Tc, Ti, Ru, Nb, and Rh in the monolayer MoS$_2$ structure with trigonal-prismatic coordination are studied from first principles. Although each XS$_2$ is dynamically unstable, CoS$_2$, TcS$_2$, RuS$_2$, and RhS$_2$ can be stabilized by developing charge density waves in the (2$\times$2) supercell, leading to metal-insulator transitions. Without really needing the metal-insulator transitions and large atomic distortions, additional energy may be gained in the total energy by mixing transition metal elements to create high-entropy combinations for X, presenting a wide range of high-entropy XS$_2$ compounds that exhibit a variety of band structures, including direct- and indirect-gap semiconductors, metals, and semimetals. |
| title | Stabilizing charge density wave by mixing transition metal elements in monolayer XS$_2$ with trigonal-prismatic coordination |
| topic | Materials Science |
| url | https://arxiv.org/abs/2407.00880 |