We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility.
- Authors
Yuan, Jun-Hui; Zhang, Biao; Song, Ya-Qian; Wang, Jia-Fu; Xue, Kan-Hao; Miao, Xiang-Shui
- Abstract
Searching for single-atom thin materials in the planar structure, like graphene and borophene, is one of the most attractive themes in two-dimensional materials. Using density functional theory calculations, we have proposed a series of single-layer planar penta-transition metal phosphides and arsenides, i.e., TM2X4 (TM = Ni, Pd and Pt; X = P, As). According to the calculated phonon dispersion relation and elastic constants, as well as ab initio molecular dynamics simulation results, monolayers of planar penta-TM2X4 are dynamically, mechanically and thermally stable. In addition, screened HSE06 hybrid functional calculations including spin-orbit coupling show that these monolayers are direct band gap semiconductors, with band gaps ranging from 0.14 to 0.77 eV. Ultrahigh carrier mobilities up to 104-105 cm2 V−1 s−1 both for electrons and holes have been confirmed, among the highest in 2D semiconductors. Our results indicate that planar penta-TM2X4 monolayers are interesting narrow-gap semiconductors with ultrahigh carrier mobility as well as excellent optical properties, and may find potential applications in nanoelectronics and photoelectronics.
- Subjects
PHOSPHIDES; ARSENIDES; TRANSITION metals; NARROW gap semiconductors; PHONON dispersion relations; THERMAL stability; OPTICAL properties of semiconductors; DENSITY functional theory
- Publication
Journal of Materials Science, 2019, Vol 54, Issue 9, p7035
- ISSN
0022-2461
- Publication type
Article
- DOI
10.1007/s10853-019-03380-4