期刊論文
| 學年 | 113 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2025-01-09 |
| 作品名稱 | Stabilizing charge density wave by mixing transition metal elements in monolayer XS2 with trigonal-prismatic coordination |
| 作品名稱（其他語言） | |
| 著者 | Chi-Cheng Lee; Yukiko Yamada-Takamura |
| 單位 | |
| 出版者 | |
| 著錄名稱、卷期、頁數 | Physical Review B 111, 035120 |
| 摘要 | The electronic structure and phonon dispersion of 𝑋S2 with 𝑋 = Co, Tc, Ti, Ru, Nb, and Rh in the monolayer MoS2 structure with trigonal-prismatic coordination are studied from first principles. Although each 𝑋S2 is dynamically unstable, CoS2, TcS2, RuS2, and RhS2 can be stabilized by developing charge density waves in the (2×2) supercell, leading to metal-insulator transitions. Without necessitating the metal-insulator transitions and large atomic distortions, the total energy may be lowered by mixing different transition metal elements to create multicomponent combinations for 𝑋=Mo, Co, Tc, Ti, Ru, Nb, and Rh in the (2×2) supercell mentioned previously, which offers deeper insight into the stability mechanism of two-dimensional complex-concentrated materials and presents a wide range of 𝑋S2 compounds that exhibit a variety of band structures, including direct- and indirect-gap semiconductors, metals, and semimetals. In addition, nonmagnetic MoS2, CoS2, TiS2, and RuS2 become magnetic after being mixed to form MoCoTiRuS8, showing great potential for spintronics applications. |
| 關鍵字 | Charge density waves;Electronic structure;Lattice dynamics;Structural properties;Transition metal dichalcogenides;First-principles calculations |
| 語言 | en_US |
| ISSN | 2469-9969; 2469-9950 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 是 |
| 國別 | USA |
| 公開徵稿 | |
| 出版型式 | ,電子版,紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/129383 ) |