.png){kind=icon}
.png){kind=icon}
Return
Design of polar XC3 (X = P, As, Sb, Bi) monolayers with coupled bandgap, polarization, and optical responses
.png){kind=icon}
OA
AI
W
S
C
B
DOI：10.1039/d6ra00272b.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Bandgap engineering and polarization control in graphene-based systems are crucial for developing high-performance two-dimensional (2D) semiconductors. However, simultaneously achieving a sizable bandgap, intrinsic polarity, and strong light-matter interaction remains challenging. Here, we propose a new class of carbon-based polar semiconductors, monolayer XC3 (X = P, As, Sb, Bi), designed by substituting group-V elements into graphene to break its sublattice symmetry. This symmetry breaking not only opens wide bandgaps (2.23-3.11 eV) but also induces spontaneous out-of-plane (OOP) electric polarization (-3.1-8.1 pC m(-1)) and an internal electric field, stabilizing polar phases and facilitating photocarrier separation. The resulting electronic structures exhibit a distinctive Mexican-hat-shaped valence band and strong band nesting, leading to intense visible-to-near-ultraviolet optical absorption (>10(5) cm(-1)). Moreover, XC3 monolayers possess large and anisotropic carrier mobilities and exhibit band-edge alignments suitable for photocatalytic water splitting across a wide pH range (0-10). These findings establish a general route to 2D polar semiconductors that integrate coupled electronic, optical, and catalytic functionalities, offering a promising platform for graphene-derived optoelectronic and energy applications.
Keywords:
bandgap engineering
polarization control
monolayer XC3
optical absorption
photocatalytic water splitting
Journal
IF:
4.6
Papers:
7.2K
Citations:
20.9W
Organization
Cited Papers