Abstract
Owing to its outstanding electronic properties, black phosphorus (BP) is considered as a promising material for next-generation optoelectronic devices. In this work, devices based on BP/MXene (Zrn+1C n T2, T = O, F, OH, n = 1, 2) van der Waals (vdW) heterostructures are designed via first-principles calculations. Zrn+1C n T2 compositions with appropriate work functions lead to the formation of Ohmic contact with BP in the vertical direction. Low Schottky barriers are found along the lateral direction in BP/Zr2CF2, BP/Zr2CO2H2, BP/Zr3C2F2, and BP/Zr3C2O2H2 bilayers, and BP/Zr3C2O2 even exhibits Ohmic contact behavior. BP/Zr2CO2 is a semiconducting heterostructure with type-II band alignment, which facilitates the separation of electron-hole pairs. The band structure of BP/Zr2CO2 can be effectively tuned via a perpendicular electric field, and BP is predicted to undergo a transition from donor to acceptor at a 0.4 V/Å electric field. The versatile electronic properties of the BP/MXene heterostructures examined in this work highlight their promising potential for applications in electronics.
Similar content being viewed by others
References
H. Liu, A. T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tománek, and P. D. Ye, Phosphorene: An unexplored 2D semiconductor with a high hole mobility, ACS Nano 8(4), 4033 (2014)
L. Li, Y. Yu, G. J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, X. H. Chen, and Y. Zhang, Black phosphorus field-effect transistors, Nat. Nanotechnol. 9(5), 372 (2014)
S. Das, W. Zhang, M. Demarteau, A. Hoffmann, M. Dubey, and A. Roelofs, Tunable transport gap in phosphorene, Nano Lett. 14(10), 5733 (2014)
Y. Pan, Y. Wang, M. Ye, R. Quhe, H. Zhong, Z. Song, X. Peng, D. Yu, J. Yang, J. Shi, and J. Lu, Monolayer phosphorene–metal contacts, Chem. Mater. 28(7), 2100 (2016)
R. Quhe, Y. Wang, M. Ye, Q. Zhang, J. Yang, P. Lu, M. Lei, and J. Lu, Black phosphorus transistors with van der Waals-type electrical contacts, Nanoscale 9(37), 14047 (2017)
J. E. Padilha, A. Fazzio, and A. J. R. da Silva, van der Waals heterostructure of phosphorene and graphene: Tuning the Schottky barrier and doping by electrostatic gating, Phys. Rev. Lett. 114(6), 066803 (2015)
S. Y. Lee, W. S. Yun, and J. D. Lee, New method to determine the Schottky barrier in few-layer black phosphorus metal contacts, ACS Appl. Mater. Interfaces 9(8), 7873 (2017)
M. Farmanbar and G. Brocks, Controlling the Schottky barrier at MoS2/metal contacts by inserting a BN monolayer, Phys. Rev. B 91(16), 161304 (2015)
T. Musso, P. V. Kumar, A. S. Foster, and J. C. Grossman, Graphene oxide as a promising hole injection layer for MoS2-based electronic devices, ACS Nano 8(11), 11432 (2014)
S. McDonnell, A. Azcatl, R. Addou, C. Gong, C. Battaglia, S. Chuang, K. Cho, A. Javey, and R. M. Wallace, Hole contacts on transition metal dichalcogenides: Interface chemistry and band alignments, ACS Nano 8(6), 6265 (2014)
L. Huang, B. Li, M. Zhong, Z. Wei, and J. Li, Tunable Schottky barrier at MoSe2/metal interfaces with a buffer layer, J. Phys. Chem. C 121(17), 9305 (2017)
Y. Liu, P. Stradins, and S. H. Wei, Van der Waals metalsemiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier, Sci. Adv. 2(4), e1600069 (2016)
K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, Electric field effect in atomically thin carbon films, Science 306(5696), 666 (2004)
M. Naguib, M. Kurtoglu, V. Presser, J. Lu, J. Niu, M. Heon, L. Hultman, Y. Gogotsi, and M. W. Barsoum, Two-dimensional nanocrystals produced by exfoliation of Ti3AlC2, Adv. Mater. 23(37), 4248 (2011)
M. Naguib, O. Mashtalir, J. Carle, V. Presser, J. Lu, L. Hultman, Y. Gogotsi, and M. W. Barsoum, Twodimensional transition metal carbides, ACS Nano 6(2), 1322 (2012)
M. Naguib, J. Halim, J. Lu, K. M. Cook, L. Hultman, Y. Gogotsi, and M. W. Barsoum, New two-dimensional niobium and vanadium carbides as promising materials for Li-ion batteries, J. Am. Chem. Soc. 135(43), 15966 (2013)
J. Zhou, X. Zha, X. Zhou, F. Chen, G. Gao, S. Wang, C. Shen, T. Chen, C. Zhi, P. Eklund, S. Du, J. Xue, W. Shi, Z. Chai, and Q. Huang, Synthesis and electrochemical properties of two-dimensional hafnium carbide, ACS Nano 11(4), 3841 (2017)
X. H. Zha, J. Zhou, Y. Zhou, Q. Huang, J. He, J. S. Francisco, K. Luo, and S. Du, Promising electron mobility and high thermal conductivity in Sc2CT2 (T= F, OH) MXenes, Nanoscale 8(11), 6110 (2016)
X. Zhang, X. Zhao, D. Wu, Y. Jing, and Z. Zhou, High and anisotropic carrier mobility in experimentally possible Ti2CO2 (MXene) monolayers and nanoribbons, Nanoscale 7(38), 16020 (2015)
Z. Guo, J. Zhou, L. Zhu, and Z. Sun, MXene: A promising photocatalyst for water splitting, J. Mater. Chem. A 4(29), 11446 (2016)
M. Khazaei, M. Arai, T. Sasaki, C. Y. Chung, N. S. Venkataramanan, M. Estili, Y. Sakka, and Y. Kawazoe, Novel electronic and magnetic properties of twodimensional transition metal carbides and nitrides, Adv. Funct. Mater. 23(17), 2185 (2013)
J. Xu, J. Shim, J.H. Park, and S. Lee, MXene electrode for the integration of WSe2 and MoS2 field effect transistors, Adv. Funct. Mater. 26(29), 5328 (2016)
Y. Liu, H. Xiao, and W. A. III Goddard, Schottkybarrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes, J. Am. Chem. Soc. 138(49), 15853 (2016)
Y. Cai, G. Zhang, and Y. W. Zhang, Electronic properties of phosphorene/graphene and phosphorene/ hexagonal boron nitride heterostructures, J. Phys. Chem. C 119(24), 13929 (2015)
Y. Deng, Z. Luo, N. J. Conrad, H. Liu, Y. Gong, S. Najmaei, P. M. Ajayan, J. Lou, X. Xu, and P. D. Ye, Black phosphorus–monolayer MoS2 van der Waals heterojunction p–n diode, ACS Nano 8(8), 8292 (2014)
G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6(1), 15 (1996)
G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54(16), 11169 (1996)
P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50(24), 17953 (1994)
G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59(3), 1758 (1999)
J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77(18), 3865 (1996)
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Van der Waals density functional for general geometries, Phys. Rev. Lett. 92(24), 246401 (2004)
J. Klimeš, D. R. Bowler, and A. Michaelides, Van der Waals density functionals applied to solids, Phys. Rev. B 83(19), 195131 (2011)
J. Tersoff, Schottky barrier heights and the continuum of gap states, Phys. Rev. Lett. 52(6), 465 (1984)
J. Tersoff, Theory of semiconductor heterojunctions: The role of quantum dipoles, Phys. Rev. B 30(8), 4874 (1984)
C. A. Mead and W. G. Spitzer, Fermi level position at metal-semiconductor interfaces, Phys. Rev. 134(3A), A713 (1964)
Y. Pan, Y. Dan, Y. Wang, M. Ye, H. Zhang, R. Quhe, X. Zhang, J. Li, W. Guo, L. Yang, and J. Lu, Schottky barriers in bilayer phosphorene transistors, ACS Appl. Mater. Interfaces 9(14), 12694 (2017)
X. Zhang, Y. Pan, M. Ye, R. Quhe, Y. Wang, Y. Guo, H. Zhang, Y. Dan, Z. Song, J. Li, J. Yang, W. Guo, and J. Lu, Three-layer phosphorene-metal interfaces, Nano Res. 11(2), 707 (2018)
M. Khazaei, M. Arai, T. Sasaki, A. Ranjbar, Y. Liang, and S. Yunoki, OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials, Phys. Rev. B 92(7), 075411 (2015)
Y. Wang, R. X. Yang, R. Quhe, H. Zhong, L. Cong, M. Ye, Z. Ni, Z. Song, J. Yang, J. Shi, J. Li, and J. Lu, Does p-type ohmic contact exist in WSe2–metal interfaces? Nanoscale 8(2), 1179 (2016)
G. H. Lee, S. Kim, S. H. Jhi, and H. J. Lee, Ultimately short ballistic vertical graphene Josephson junctions, Nat. Commun. 6(1), 6181 (2015)
X. Ji, J. Zhang, Y. Wang, H. Qian, and Z. Yu, A theoretical model for metal–graphene contact resistance using a DFT–NEGF method, Phys. Chem. Chem. Phys. 15(41), 17883 (2013)
Y. Cai, G. Zhang, and Y. W. Zhang, Layer-dependent band alignment and work function of few-layer phosphorene, Sci. Rep. 4(1), 6677 (2015)
J. Y. Marzin, M. N. Charasse, and B. Sermage, Optical investigation of a new type of valence-band configuration in InxGa1-xAs-GaAs strained superlattices, Phys. Rev. B 31(12), 8298 (1985)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Yuan, H., Li, Z. Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures. Front. Phys. 13, 138103 (2018). https://doi.org/10.1007/s11467-018-0759-1
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11467-018-0759-1