|
| | | | |
| | | |
| Stat |
Members: 3645
Articles: 2'501'711
Articles rated: 2609
20 April 2024 |
|
| | | | |
|
Article overview
| |
|
|
Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations | | Jun-Hui Yuan
; Biao Zhang
; Ya-Qian Song
; Jia-Fu Wang
; Kan-Hao Xue
; Xiang-Shui Miao
; | | Date: |
12 Nov 2018 | | Abstract: | Searching for materials with single atom-thin as well as planar structure,
like graphene and borophene, is one of the most attractive themes in two
dimensional materials. Herein, using density functional theory calculations, we
have proposed a series of single layer planar penta-transition metal phosphide
and arsenide, i.e. TM$mathrm{_2}$X$mathrm{_4}$ (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-TM$mathrm{_2}$X$mathrm{_4}$ are dynamically, mechanically, and
thermally stable. In addition, the band structures calculated with the screened
HSE06 hybrid functional including spin-orbit coupling show that these
monolayers are direct-gap semiconductors with sizeable band gaps ranging from
0.14 eV to 0.69 eV. Besides, the optical properties in these monolayers are
further investigated, where strong in-plane optical absorption with wide
spectral range has been revealed. Our results indicate that planar
penta-TM$mathrm{_2}$X$mathrm{_4}$ monolayers are interesting narrow gap
semiconductors with excellent optical properties, and may find potential
applications in photoelectronics. | | Source: | arXiv, 1811.4648 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
|
| |
|
|
|
|
News, job offers and information for researchers and scientists:
| |
REGISTER