TY - JOUR
T1 - CaP3
T2 - A New Two-Dimensional Functional Material with Desirable Band Gap and Ultrahigh Carrier Mobility
AU - Lu, Ning
AU - Zhuo, Zhiwen
AU - Guo, Hongyan
AU - Wu, Ping
AU - Fa, Wei
AU - Wu, Xiaojun
AU - Zeng, Xiao Cheng
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China (Nos. 21503002, 21403005, and 11474150) and Anhui Provincial Natural Science Foundation (No. 1608085QB40). X.C.Z. was supported by U.S. National Science Foundation through the Nebraska Materials Research Science and Engineering Center (MRSEC) (Grant No. DMR-1420645) a State Key R&D Fund of China (2016YFA0200604) to USTC for summer research, and UNL Holland Computing Center.
Funding Information:
This work was supported by the National Natural Science Foundation of China (Nos. 21503002, 21403005, and 11474150) and Anhui Provincial Natural Science Foundation (No. 1608085QB40). X.C.Z. was supported by U.S. National Science Foundation through the Nebraska Materials Research Science and Engineering Center (MRSEC) (Grant No. DMR-1420645), a State Key R&D Fund of China (2016YFA0200604) to USTC for summer research, and UNL Holland Computing Center.
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/4/5
Y1 - 2018/4/5
N2 - Two-dimensional (2D) semiconductors with direct and modest band gap and ultrahigh carrier mobility are highly desired functional materials for nanoelectronic applications. Herein, we predict that monolayer CaP3 is a new 2D functional material that possesses not only a direct band gap of 1.15 eV (based on HSE06 computation) but also a very high electron mobility up to 19930 cm2 V-1 s-1, comparable to that of monolayer phosphorene. More remarkably, contrary to bilayer phosphorene which possesses dramatically reduced carrier mobility compared to its monolayer counterpart, CaP3 bilayer possesses even higher electron mobility (22380 cm2 V-1 s-1) than its monolayer counterpart. The band gap of 2D CaP3 can be tuned over a wide range from 1.15 to 0.37 eV (HSE06 values) through controlling the number of stacked CaP3 layers. Besides novel electronic properties, 2D CaP3 also exhibits optical absorption over the entire visible-light range. The combined novel electronic, charge mobility, and optical properties render 2D CaP3 an exciting functional material for future nanoelectronic and optoelectronic applications.
AB - Two-dimensional (2D) semiconductors with direct and modest band gap and ultrahigh carrier mobility are highly desired functional materials for nanoelectronic applications. Herein, we predict that monolayer CaP3 is a new 2D functional material that possesses not only a direct band gap of 1.15 eV (based on HSE06 computation) but also a very high electron mobility up to 19930 cm2 V-1 s-1, comparable to that of monolayer phosphorene. More remarkably, contrary to bilayer phosphorene which possesses dramatically reduced carrier mobility compared to its monolayer counterpart, CaP3 bilayer possesses even higher electron mobility (22380 cm2 V-1 s-1) than its monolayer counterpart. The band gap of 2D CaP3 can be tuned over a wide range from 1.15 to 0.37 eV (HSE06 values) through controlling the number of stacked CaP3 layers. Besides novel electronic properties, 2D CaP3 also exhibits optical absorption over the entire visible-light range. The combined novel electronic, charge mobility, and optical properties render 2D CaP3 an exciting functional material for future nanoelectronic and optoelectronic applications.
UR - http://www.scopus.com/inward/record.url?scp=85045009882&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85045009882&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.8b00595
DO - 10.1021/acs.jpclett.8b00595
M3 - Article
C2 - 29558132
AN - SCOPUS:85045009882
VL - 9
SP - 1728
EP - 1733
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 7
ER -