Two-dimensional C6X (X = P2, N2, NP) with ultra-wide bandgap and high carrier mobility

Two-dimensional (2D) materials with ultra-wide bandgap and high carrier mobility are highly promising for electronic applications. We predicted 2D C3P, C3N and C6NP monolayers through density-functional-theory calculations. The phonon spectra and Ab initio molecular dynamics simulation confirm that the three 2D materials exhibit good phase stability. The C3P monolayer shows excellent mechanical flexibility with a critical strain of 27%. The C3P and C6NP monolayers are ultra-wide bandgap semiconductors based on Heyd-Scuseria-Ernzerhof hybrid functional (HSE06) calculation. The C3P monolayer has a direct bandgap of 4.42 eV, and the C6NP and C3N monolayer have indirect bandgaps of 3.94 and 3.35 eV, respectively. The C3P monolayer exhibits a high hole mobility of 9.06 × 104 cm2V−1s−1, and the C3N monolayer shows a high electron mobility of 4.52 × 104 cm2V−1s−1. Hence, the C3P, C3N, and C6NP monolayers are promising materials for various electronic devices.

[1]  A. I. Popov,et al.  Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures , 2022, Condensed Matter.

[2]  E. Kioupakis,et al.  Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations , 2021, Journal of Materials Research.

[3]  B. Mortazavi.  Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N: A first-principles and classical investigation , 2021, 2106.07090.

[4]  Zhen Zhu,et al.  Two-dimensional CaFCl: ultra-wide bandgap, strong interlayer quantum confinement, and n-type doping. , 2020, Physical chemistry chemical physics : PCCP.

[5]  Sougata Pal,et al.  Two-dimensional CP3 monolayer and its fluorinated derivative with promising electronic and optical properties: A theoretical study , 2020 .

[6]  K. Zhou,et al.  Two-Dimensional Black Phosphorus Carbide: Rippling and Formation of Nanotubes , 2020, The Journal of Physical Chemistry C.

[7]  Jinlan Wang,et al.  Auxetic B4N Monolayer: A promising 2D material with In-Plane Negative Poisson's Ratio and Large Anisotropic Mechanics. , 2019, ACS applied materials & interfaces.

[8]  A. I. Popov,et al.  Systematic trends in (0 0 1) surface ab initio calculations of ABO3 perovskites , 2017 .

[9]  Yong-Wei Zhang,et al.  Few‐Layer Black Phosphorus Carbide Field‐Effect Transistor via Carbon Doping , 2017, Advanced materials.

[10]  P. Sarkar,et al.  Is the Metallic Phosphorus Carbide (β0-PC) Monolayer Stable? An Answer from a Theoretical Perspective. , 2017, The journal of physical chemistry letters.

[11]  D. Tománek,et al.  Two-Dimensional Phosphorus Carbide: Competition between sp(2) and sp(3) Bonding. , 2016, Nano letters.

[12]  Zuocheng Zhang,et al.  Direct observation of the layer-dependent electronic structure in phosphorene. , 2016, Nature nanotechnology.

[13]  Li Yang,et al.  Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus. , 2014, Nano letters.

[14]  X. Kong,et al.  High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus , 2014, Nature Communications.

[15]  Richard Dronskowski,et al.  Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids , 2013, J. Comput. Chem..

[16]  G. Fiori,et al.  Ab-Initio Simulations of Deformation Potentials and Electron Mobility in Chemically Modified Graphene and two-dimensional hexagonal Boron-Nitride , 2011, 1111.1953.

[17]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[18]  B. Hammer,et al.  Bandgap opening in graphene induced by patterned hydrogen adsorption. , 2010, Nature materials.

[19]  Zhigang Shuai,et al.  Theoretical predictions of size-dependent carrier mobility and polarity in graphene. , 2009, Journal of the American Chemical Society.

[20]  T. Tang,et al.  Direct observation of a widely tunable bandgap in bilayer graphene , 2009, Nature.

[21]  M. Antonietti,et al.  Activation of carbon nitride solids by protonation: morphology changes, enhanced ionic conductivity, and photoconduction experiments. , 2009, Journal of the American Chemical Society.

[22]  C. Berger,et al.  Approaching the dirac point in high-mobility multilayer epitaxial graphene. , 2008, Physical review letters.

[23]  Xu Du,et al.  Approaching ballistic transport in suspended graphene. , 2008, Nature nanotechnology.

[24]  A. V. Fedorov,et al.  Substrate-induced bandgap opening in epitaxial graphene. , 2007, Nature materials.

[25]  J. Paier,et al.  Screened hybrid density functionals applied to solids. , 2006, The Journal of chemical physics.

[26]  Boris I. Yakobson,et al.  C2F, BN, AND C NANOSHELL ELASTICITY FROM AB INITIO COMPUTATIONS , 2001 .

[27]  Wang,et al.  Generalized gradient approximation for the exchange-correlation hole of a many-electron system. , 1996, Physical review. B, Condensed matter.

[28]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[29]  S. Xiao,et al.  Intrinsic and extrinsic performance limits of graphene devices on SiO 2 , 2008 .