Project description:Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed α-TeB and β-TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. The high dynamical and thermal stabilities of two TeB structures indicate high feasibility for experimental synthesis. The electronic structure calculations show that the two structures are indirect bandgap semiconductors with bandgaps of 2.3 and 2.1 eV, respectively. The hole mobility of the β-TeB sheet is up to 6.90 × 102 cm2 V-1 s-1. By reconstructing the two structures, we identified two new horizontal and lateral heterostructures, and the lateral heterostructure presents a direct band gap, indicating more probable applications could be further explored for TeB sheets.
Project description:Based on first-principles calculations, we propose a novel two-dimensional (2D) germanium carbide, tetrahex-GeC2, and determine its electronic and optical properties. Each Ge atom binds to four C atoms, in contrast to the known 2D hexagonal germanium carbides. Monolayer tetrahex-GeC2 possesses a narrow direct band gap of 0.89 eV, which can be effectively tuned by applying strain and increasing the thickness. Its electron mobility is extraordinarily high (9.5 × 104 cm2/(V s)), about 80 times that of monolayer black phosphorus. The optical absorption coefficient is ∼106 cm-1 in a wide spectral range from near-infrared to near-ultraviolet, comparable to perovskite solar cell materials. We obtain high cohesive energy (5.50 eV/atom), excellent stability, and small electron/hole effective mass (0.19/0.10 m0). Tetrahex-GeC2 turns out to be a very promising semiconductor for nanoelectronic, optoelectronic, and photovoltaic applications.
Project description:A novel semiconductor 1D nanomaterial, Nb2Se9, was synthesized on a bulk scale via simple vapor transport reaction between niobium and selenium. Needle-like single crystal Nb2Se9 contains numerous single Nb2Se9 chains linked by van der Waals interactions, and we confirmed that a bundle of chains can be easily separated by mechanical cleavage. The exfoliated Nb2Se9 flakes exhibit a quasi-two-dimensional layered structure, and the number of layers can be controlled using the repeated-peeling method. The work function varied depending on the thickness of the Nb2Se9 flakes as determined by scanning Kelvin probe microscopy. Moreover, we first implemented a field effect transistor (FET) based on nanoscale Nb2Se9 flakes and verified that it has p-type semiconductor characteristics. This novel 1D material can form a new family of 2D materials and is expected to play important roles in future nano-electronic devices.
Project description:Searching for new two-dimensional (2D) Dirac cone materials has been popular since the discovery of graphene with a Dirac cone structure. Based on density functional theory (DFT) calculations, we theoretically designed a HfB2 monolayer as a new 2D Dirac material by introducing the transition metal Hf into a graphene-like boron framework. This newly predicted HfB2 monolayer has pronounced thermal and kinetic stabilities along with a Dirac cone with a massless Dirac fermion and Fermi velocities (3.59 × 105 and 6.15 × 105 m s-1) comparable to that of graphene (8.2 × 105 m s-1). This study enriches the diversity and promotes the application of 2D Dirac cone materials.
Project description:On the basis of first-principles calculations, we discuss a new class of two-dimensional materials-CuXSe2 (X = Cl, Br) nanocomposite monolayers and bilayers-whose bulk parent was experimentally reported in 1969. We show the monolayers are dynamically, mechanically and thermodynamically stable and have very small cleavage energies of ∼0.26 J m-2, suggesting their exfoliation is experimentally feasible. The monolayers are indirect-gap semiconductors with practically the same moderate band gaps of 1.74 eV and possess extremely anisotropic and very high carrier mobilities (e.g., their electron mobilities are 21 263.45 and 10 274.83 cm2 V-1 s-1 along the Y direction for CuClSe2 and CuBrSe2, respectively, while hole mobilities reach 2054.21 and 892.61 cm2 V-1 s-1 along the X direction). CuXSe2 bilayers are also indirect band gap semiconductors with slightly smaller band gaps of 1.54 and 1.59 eV, suggesting weak interlayer quantum confinement effects. Moreover, the monolayers exhibit high absorption coefficients (>105 cm-1) over a wide range of the visible light spectra. Their moderate band gaps, very high unidirectional electron and hole mobilities, and pronounced absorption coefficients indicate the proposed CuXSe2 (X = Cl, Br) nanocomposite monolayers hold significant promise for application in optoelectronic devices.
Project description:Nanoscale materials with multifunctional properties are necessary for the quick development of high-performance devices for a wide range of applications, hence theoretical research into new two-dimensional (2D) materials is encouraged. 2D materials have a distinct crystalline structure that leads to intriguing occurrences. Stacking diverse two-dimensional (2D) materials has shown to be an efficient way for producing high-performance semiconductor materials. We explored a 2D nanomaterial family, an MXO/MoX2 heterostructure (M = Hf, Ti and X = S, Se), for their various applications using first-principles calculations. We discovered that all of the heterostructure materials utilized are direct band gap semiconductors with band gaps ranging from 1.0 to 2.0 eV, with the exception of hexagonal HfSeO/MoSe2, which has a band gap of 0.525 eV. The influence of strain on the band gap of this HfSeO/MoSe2 material was investigated. In the visible range, we obtained promising optical responses with a high-power conversion efficiency. With fill factors of 0.5, MXO/MoX2 photovoltaic cells showed great PCE of up to 17.8%. The tunable electronic characteristics of these two-dimensional materials would aid in the development of energy conversion devices. According to our findings, the 2D Janus heterostructure of MXO/MoX2 (M = Hf, Ti and X = S, Se) material is an excellent choice for photovoltaic solar cells.
Project description:Searching for two-dimensional (2D) group V materials with ferromagnetism, elastic anisotropy, and carrier mobility and tunable band structure is one key to developing constantly developing nanodevices. The 2D monolayers SnxPy with x/y (1/1, 1/2, 1/3, and so on) coordination number are studied based on the particle-swarm optimization technique combined with the density functional theory optimization. Its thermal stability can be confirmed by molecular dynamics at 70K and 300K, indicating that the novel 2D materials have a stable existence. The electronic band structures of four stable structures suggest that all the monolayers of SnxPy are fully adjustable and flexible tunable band gaps semiconductors under the biaxial strain. The monolayer of P[Formula: see text]m-SnP2 with unique valence band structure can go from nonmagnetic to ferromagnetic by the hole doping because of the "Stoner criterion," and Pmc21-SnP2 is a direct-like gap semiconductor with in-plane elastic anisotropy to possess a high electron mobility as high as 800 cm2V-1 s-1 along the kb direction, which is much higher than that of MoS2 (∼ 200 cm2V-1 s-1). The optical absorption peak of the material is in the ultraviolet region. These discoveries expand the potential applications of the emerging field of 2D SnxPy structures in nanoelectronics.
Project description:In this research, dispersion of a new type of one-dimensional inorganic material Nb2Se9, composed of van der Waals bonds, in aqueous solution for bio-application study were studied. To disperse Nb2Se9, which exhibits hydrophobic properties in water, experiments were carried out using a block copolymer (poloxamer) as a dispersant. It was confirmed that PPO, the hydrophobic portion of Poloxamer, was adsorbed onto the surface of Nb2Se9, and PEO, the hydrophilic portion, induced steric hinderance to disperse Nb2Se9 to a size of 10 nm or less. To confirm the adaptability of muscle cells C2C12 to the dispersed Nb2Se9 using poloxamer 188 as dispersant, a MTT assay and a live/dead assay were performed, demonstrating improvement in the viability and proliferation of C2C12 cells.
Project description:Two-dimensional (2D) materials exhibit remarkable mechanical properties, enabling their applications as flexible and stretchable ultrathin devices. As the origin of several extraordinary mechanical behaviors, ferroelasticity has also been predicted theoretically in 2D materials, but so far lacks experimental validation and investigation. Here, we present the experimental demonstration of 2D ferroelasticity in both exfoliated and chemical-vapor-deposited β'-In2Se3 down to few-layer thickness. We identify quantitatively 2D spontaneous strain originating from in-plane antiferroelectric distortion, using both atomic-resolution electron microscopy and in situ X-ray diffraction. The symmetry-equivalent strain orientations give rise to three domain variants separated by 60° and 120° domain walls (DWs). Mechanical switching between these ferroelastic domains is achieved under ≤0.5% external strain, demonstrating the feasibility to tailor the antiferroelectric polar structure as well as DW patterns through mechanical stimuli. The detailed domain switching mechanism through both DW propagation and domain nucleation is unraveled, and the effects of 3D stacking on such 2D ferroelasticity are also discussed. The observed 2D ferroelasticity here should be widely available in 2D materials with anisotropic lattice distortion, including the 1T' transition metal dichalcogenides with Peierls distortion and 2D ferroelectrics such as the SnTe family, rendering tantalizing potential to tune 2D functionalities through strain or DW engineering.
Project description:Owing to the tremendous energy storage capacity of two-dimensional transition metal carbides (MXenes), they have been efficiently utilized as a promising candidate in the field of super-capacitors. The energy storage capacity of MXenes can be further enhanced using metal dopants. Herein, we have reported the synthesis of pristine and nickel doped niobium-carbide (Nb2C) MXenes, their computational and electrochemical properties. Upon introduction of nickel (Ni) the TDOS increases and a continuous DOS pattern is observed which indicates coupling between Ni and pristine MXene. The alterations in the DOS, predominantly in the nearby region of the Fermi level are profitable for our electrochemical applications. Additionally, the Ni-doped sample shows a significant capacitive performance of 666.67 F g-1 which can be attributed to the additional active sites generated by doping with Ni. It is worth noting that doped MXenes exhibited a capacitance retention of 81% up to 10 000 cycles. The current study unveils the opportunities of using MXenes with different metal dopants and hypothesize on their performance for energy storage devices.