TY - JOUR
T1 - Two-Dimensional Rare-Earth Metal Phosphides
T2 - From Weyl Semimetal to Semiconductor
AU - Wang, Shiyao
AU - Meng, Weizhen
AU - An, Yurong
AU - Wang, Zhiqi
AU - Hosono, Hideo
AU - Wang, Junjie
N1 - Publisher Copyright:
© 2024 American Chemical Society.
PY - 2024/12/18
Y1 - 2024/12/18
N2 - Two-dimensional (2D) nanomaterials have garnered extensive attention owing to their unique properties and versatile application. Here, a family of 2D rare-earth metal phosphides (M2P, M = Sc, Y, La) and their derivatives M2POT (T = F, OH) is developed to find their topological and electronic properties on the basis of density functional theory simulations. We show that the 2D M2P compounds are most possibly obtained from thermodynamically stable M2InP by chemical exfoliation. The In with a substantial atomic radius of 156 pm exhibits weak polarization ability, resulting in homogeneity of the electron cloud and a weakening of the M-In bond relative to the M-P bond. Upon exfoliation of the In layer, the M22+P3-:e- emerges as an electride with surface electrons, which is attributed to the larger ion radius and lower electronegativity of M2+ ions in M2P. The metallic M2P is found to be a Weyl semimetal derived from the contribution of surface electrons. Further, by leveraging the high reactivity of surface electrons, surface functionalization can produce M2POT compounds with the increased valence state of M3+, which results in their semiconducting properties characterized by high carrier mobilities and strong built-in electronic fields. These distinct topological and electronic characteristics position the 2D M2P and M2POT as promising candidates for a wide range of applications.
AB - Two-dimensional (2D) nanomaterials have garnered extensive attention owing to their unique properties and versatile application. Here, a family of 2D rare-earth metal phosphides (M2P, M = Sc, Y, La) and their derivatives M2POT (T = F, OH) is developed to find their topological and electronic properties on the basis of density functional theory simulations. We show that the 2D M2P compounds are most possibly obtained from thermodynamically stable M2InP by chemical exfoliation. The In with a substantial atomic radius of 156 pm exhibits weak polarization ability, resulting in homogeneity of the electron cloud and a weakening of the M-In bond relative to the M-P bond. Upon exfoliation of the In layer, the M22+P3-:e- emerges as an electride with surface electrons, which is attributed to the larger ion radius and lower electronegativity of M2+ ions in M2P. The metallic M2P is found to be a Weyl semimetal derived from the contribution of surface electrons. Further, by leveraging the high reactivity of surface electrons, surface functionalization can produce M2POT compounds with the increased valence state of M3+, which results in their semiconducting properties characterized by high carrier mobilities and strong built-in electronic fields. These distinct topological and electronic characteristics position the 2D M2P and M2POT as promising candidates for a wide range of applications.
KW - electride
KW - semiconductors
KW - surface functionalization
KW - two-dimensional rare-earth metal phosphides
KW - Weyl semimetals
UR - http://www.scopus.com/inward/record.url?scp=85211473765&partnerID=8YFLogxK
U2 - 10.1021/acsami.4c16211
DO - 10.1021/acsami.4c16211
M3 - 文章
C2 - 39630009
AN - SCOPUS:85211473765
SN - 1944-8244
VL - 16
SP - 69733
EP - 69743
JO - ACS Applied Materials and Interfaces
JF - ACS Applied Materials and Interfaces
IS - 50
ER -