GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement

Abstract

We propose a two-dimensional crystal which possesses low indirect band gaps of 0.55 eV (monolayer) and 0.43 eV (bilayer) and high carrier mobilities similar to those of phosphorene: GeP3. GeP3 has a stable three-dimensional layered bulk counterpart which is metallic and is known from experiment since 1970. It has a small cleavage energy, which suggests exfoliation of bulk material as viable means for the preparation of mono- and few-layer materials. The material shows strong interlayer quantum confinement effects, resulting in a band gap reduction from mono- to bilayer, and then to a semiconductor-metal transition between bi- and triple layer. Under biaxial strain, the indirect band gap can be turned into a direct one. Pronounced light absorption in the spectral range from ~600 to 1400 nm is predicted for monolayer and bilayer and promises applications in photovoltaics.

arXiv comment14 pages, 5 figures, submitted

References in corpus (19)

• Electric Field Effect in Atomically Thin Carbon Films
• Atomically thin MoS2: A new direct-gap semiconductor
• Two Dimensional Atomic Crystals
• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Two and one-dimensional honeycomb structures of silicon and germanium
• Epitaxial Growth of Two-Dimensional Stanene
• Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene
• Phonons in single and few-layer MoS2 and WS2
• Semiconducting layered blue phosphorus: A computational study
• The interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
• Liquid exfoliation of solvent-stabilised black phosphorus: applications beyond electronics
• Polarity Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons
• Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
• Optical transitions in hybrid perovskite solar cells: Ellipsometry, density functional theory, and quantum efficiency analyses for CH3NH3PbI3
• Performance of arsenene and antimonene double-gate MOSFETs from first principles
• Experimental Demonstration of an Electride as a 2D Material
• Two-dimensional phosphorus carbide: Competition between sp2 and sp3 bonding

Cited by in corpus (30)

• A Rigorous Method of Calculating Exfoliation Energies from First Principles
• A New Two-Dimensional Functional Material with Desirable Bandgap and Ultrahigh Carrier Mobility
• Photocatalytic Properties of Anisotropic $\beta$-PtX${}_2$ (X= S, Se) and Janus $\beta$-PtSSe monolayers
• Blue phosphorene bilayer is a two-dimensional metal -- and an unambiguous classification scheme for buckled hexagonal bilayers
• Silicon diphosphide (SiP2) and silicon diarsenide (SiAs2): Novel stable 2D semiconductors with high carrier mobilities, promising for water splitting photocatalysts
• First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications
• Exfoliation of Ti${}_2$C and Ti${}_3$C${}_2$ Mxenes from Bulk Phases of Titanium Carbide: A Theoretical Prediction
• Two-Dimensional $\beta$-PdX${}_2$ (X = S, Te) Monolayers for Efficient Solar Energy Conversion Applications
• Evaluating the exfoliation of two-dimensional materials with a Green's function surface model
• $\mathrm{Tl}{\mathrm{P}}_5$: An unexplored direct band gap 2D semiconductor with ultra-high carrier mobility
• Prediction of Intrinsic Triferroicity in Two-Dimensional Lattice
• Effects of the number of layers on the vibrational, electronic and optical properties of alpha lead oxide
• Electronic properties of a $\pi$-conjugated Cairo pentagonal lattice: Direct band gap, ultrahigh carrier mobility and slant Dirac cones
• Theoretical prediction of two-dimensional CrOF sheet as a ferromagnetic semiconductor or a half-metal
• Interlayer Quasi-Bonding Interactions in 2D Layered Materials: A Classification According to the Occupancy of Involved Energy Bands
• Two-dimensional Boron Monosulfides: Semiconducting and Metallic Polymorphs
• Point Defects in Two-Dimensional γ-Phosphorus Carbide
• Highly Modulated Dual Semimetal and Semiconducting Gamma-GeSe with Strain Engineering
• Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations
• Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP${}_3$ monolayer
• Massless Dirac-Fermions in Stable Two-Dimensional Carbon-Arsenic Monolayer
• Two dimensional crystals in three dimensions: electronic decoupling of single-layered platelets in colloidal nanoparticles
• Structural and Electrical Properties of Bilayer SiX (X= N, P, As and Sb)
• Magnetic and Electronic Switch in Metal Intercalated Two-Dimensional GeP${}_3$
• $\mathrm{BaA}{\mathrm{s}}_3$: A narrow gap 2D semiconductor with vacancy-induced semiconductor-metal transition
• Band alignment of monolayer CaP${}_3$, CaAs${}_3$, BaAs${}_3$ and the role of $p$-$d$ orbital interactions in the formation of conduction band minima
• Low-symmetry two-dimensional BNP${}_2$ and C${}_2$SiS structures with high and anisotropic carrier mobilities
• Large modulation of thermal transport in 2D semimetal triphosphides by doping-induced electron-phonon coupling
• Novel two-dimensional photocatalyst SnN3 for overall water splitting with enhanced visible-light absorption
• Gas Sensing Properties of single-material SnP3 logical junction via Negative Differential Resistance: Theoretical Study