Armchair Direction Research Articles

Photodetector Based on Elemental Ferroelectric Black Phosphorus-like Bismuth.

Two-dimensional ferroelectric materials have emerged as a promising candidate for the development of next-generation photodetectors owing to their inherent photogalvanic effect (PGE) and strong light-matter interactions. Recently, the first-ever elemental-based ferroelectric material, black-phosphorus-like Bi (BP-Bi), has been successfully synthesized. In this work, we investigate the PGE of the monolayer (ML) BP-Bi by using ab initio quantum transport simulation. We find that the photocurrent of the ML BP-Bi in the ferroelectric direction (armchair) is significantly larger than that in the vertical ferroelectric direction [zigzag (ZZ)]. For example, despite the comparable optical absorption rates of BP-Bi in the armchair (ARM) and ZZ directions, the maximum photocurrent (133 mA/W) in the ARM direction is 2 orders of magnitude greater than that (4.70 mA/W) in the ZZ direction. The asymmetry is attributed to the breaking and existence of the mirror inversion symmetries along the ARM and ZZ directions, respectively. Our work paves the way for the research of the low-dimensional ferroelectric photodetector.

Mechanical properties of TPDH-graphene: atomistic aspect

Abstract TPDH-graphene is a new type of two-dimensional carbon material predicted by first-principles calculations to have tetragonal (T), pentagonal (P), decagonal (D) and hexagonal (H) carbon ring structures. First-principles calculations show that this special structure gives it excellent mechanical properties and promising applications in nanoelectronics. In this paper, a comprehensive test of its mechanical properties was carried out using the classical molecular dynamics (MD), mainly exploring the effects of factors such as tensile direction and temperature on its mechanical properties, and exploring the effects of introducing rectangular and circular defects on its mechanical properties. The results show that: TPDH-graphene exhibits significant anisotropy in zigzag and armchair directions, and the material exhibits some tensile toughness in armchair direction; the mechanical properties of the material are weakened at higher temperatures; the adding of defects leads to the reduction of the mechanical properties of the material in different directions to different degrees, and the The tensile toughness in the armchair direction is weakened by the addition of defects.

Utilizing armchair and zigzag nanoribbons for improved detection of SO2 Toxicity with graphene biosensor

Graphene nanoribbons (GNRs), with their distinctive structural and electronic characteristics, offer significant potential for use as biosensors in the detection of sulfur dioxide (SO₂) levels. This study employs Density Functional Theory (DFT) to evaluate the sensitivity of armchair graphene nanoribbons (AGNRs) to SO₂ gas. Specifically, we investigate the influence of SO₂ molecules on the electronic and transport characteristics of both pure and Cr-doped zigzag graphene nanoribbons (ZGNRs) and Cr-doped AGNRs. Key electronic properties, including band structure, adsorption energy, and density of states (DOS), were analyzed following SO₂ adsorption. The results indicate that Cr doping leads to significant changes in the electronic properties of AGNRs upon SO₂ exposure, including alterations in the Fermi surface that result in band separation and the formation of a forbidden band. The adsorption energy of Cr-doped AGNR increased from 0.07 eV (pristine AGNR) to 0.55 eV (Cr-doped AGNR), nearly eight times higher, indicating strong chemisorption of SO₂. These findings suggest that Cr-doped AGNRs exhibit high sensitivity to SO₂, making them promising candidates for gas detection. Furthermore, this study reveals that SO₂ adsorption in the armchair direction results in a more pronounced peak-to-valley ratio compared to the zigzag direction, highlighting distinct characteristics in SO₂ adsorption behavior. These findings could facilitate the development of advanced sensors with improved sensitivity and selectivity for environmental monitoring and safety applications.

Strain-tunable lattice and energy gap in bulk black phosphorus

This study employs an optimized model to investigate the lattice deformation and band structure evolutions induced by the tensile strain along the zigzag direction of bulk black phosphorus (bulk BP) and the physical mechanisms behind it. It has been found that the tensile strain leads to the lattice expansion along the zigzag direction, while contracting along the armchair direction, and the out-of-plane lattice undergoes sequential expansion and contraction. This is also accompanied by an increasing and decreasing of the bulk energy gap and eventually reaching zero. Furthermore, one hopping factor has been proposed to connecting the interlayer spacing and the interlayer interaction, which successfully explains the strain-induced evolutions of the bulk energy gap. This work provides a theoretical reference for the strain-induced band engineering of bulk BP.

Theoretical insights of 2D Fe3GeTe2/In2Se3 multiferroic vdW heterostructure based gas sensors for high-performance NO detecting

The impact of the harmful gas NO on the atmospheric environment cannot be ignored, so it is necessary to develop efficient gas sensors to detect and absorb NO at room temperature. In this work, we systematically explored the electron transport properties and gas sensing properties of Fe3GeTe2, In2Se3 monolayers and its multiferroic van der Waals (vdW) heterostructures of Fe3GeTe2/In2Se3 for detecting NO by using density functional theory and nonequilibrium Green's function methods. The calculated adsorption energies, electron localisation functions, band structures and density of states indicate that its a chemisorption for the adsorption of NO on Fe3GeTe2 and a physisorption on In2Se3, while the specific adsorption style is highly dependent on the stacking and molecular adsorption sites of different Fe3GeTe2/In2Se3 structures. In addition, the pristine Fe3GeTe2 monolayer and Fe3GeTe2/In2Se3 based nanodevices realized a significant anisotropy for electron transport along the zigzag and armchair directions, and their anisotropic maximum current ratios in the zigzag to armchair directions were 1.90 and 1.89. Meanwhile, the NO sensitivity ratio of Fe3GeTe2 and Fe3GeTe2/In2Se3 based gas sensors can be up to 79 % and 107 %, respectively. This highlights a notably superior gas-sensitive performance of the Fe3GeTe2/In2Se3 heterostructure compared to the Fe3GeTe2 monolayer gas devices. These findings provide valuable references for the application of multiferroic heterostructures in the field of gas sensors.

Susceptible Detection of Organic Molecules Based on C3B/Graphene and C3N/Graphene van der Waals Heterojunction Gas Sensors.

Constructing van der Waals (vdW) heterostructures is a prospective approach that is essential for developing a new generation of functional two-dimensional (2D) materials and designing new conceptual nanodevices. Using density-functional theory combined with a nonequilibrium Green's function approach allows for the theoretical and systematic exploration of the electronic structure, transport properties, and sensitivity of organic small molecules adsorbed on 2D C3B/graphene (Gra) and C3N/Gra vdW heterojunctions. Calculations show the metallic properties of C3B/Gra and C3N/Gra after the formation of heterojunctions. Interestingly, the heterojunctions C3B/Gra (C3N/Gra) for the adsorption of small organic molecules (C2H2, C2H4, CH3OH, CH4, and HCHO) at the C3B (C3N) side are sensitive to the chemisorption of C2H2 and C2H4. Similarly, the Gra/C3B is chemisorbed for both C2H2 and C2H4 when adsorbed on Gra side, while it is only chemisorbed for C2H2 in Gra/C3N. Interestingly, all heterojunctions on different sides are physisorbed for CH3OH, CH4, and HCHO. Furthermore, the calculated I-V curves demonstrate that the devices based on the adsorption of C2H2 and C2H4 at each side of the heterojunction have remarkable anisotropy, in with the current being considerably greater in the zigzag direction than in the armchair direction. More specifically, with C2H2 adsorbed on the Gra side, the sensitivity along the armchair direction is up to 85.0% for Gra/C3B and close to 100% for Gra/C3N. This study reveals that C3B/Gra (C3N/Gra) heterojunctions with high selectivity, high anisotropy, and excellent sensitivity are highly prospective 2D materials for applications, which further contributes new insights into the development of future electronic nanodevices.

Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene.

PHOTH-graphene is a newly predicted 2D carbon material with a low-energy structure. However, its mechanical stability and fracture properties are still elusive. The mechanical stability, elastic, and fracture properties of PHOTH-graphene were investigated using classical molecular dynamics (MD) simulations equipped with REBO potential in this study. The influence of orientation and temperature on mechanical properties was evaluated. Specifically, the Young's modulus, toughness, and ultimate stress and strain varied by -26.14%, 36.46%, 29.04%, and 25.12%, respectively, when comparing the armchair direction to the zigzag direction. The percentage reduction in ultimate stress, ultimate strain, and toughness of the material in both directions after a temperature increase of 1000 K (from 200 K to 1200 K) ranged from 56.69% to 91.80%, and the Young's modulus was reduced by 13.63% and 7.25% in both directions, respectively, with Young's modulus showing lower sensitivity. Defects usually weaken the material's strength, but adding random point defects in the range of 3% to 5% significantly increases the ultimate strain of the material. Furthermore, hydrogen atom adsorption induces crack expansion to occur earlier, and the crack tip without hydrogen atom adsorption just began to expand when the strain was 0.135, while the crack tip with hydrogen atom adsorption had already undergone significant expansion. This study provides a reference for the possible future practical application of PHOTH-graphene in terms of mechanical properties and fracture failure.

Unveiling the tunable electronic, optoelectronic, and strain-sensitive gas sensing properties of Janus ZrBrCl: Insights from DFT study

Janus monolayers materials exhibit extraordinary physical and chemical properties because of crystal field changes caused by their asymmetric structures. Here, we investigate the electronic, switching, optoelectronic, and strain-sensitive gas-sensing properties of a Janus ZrBrCl monolayer via density-functional theory and the nonequilibrium Green’s function methods. The electronic properties can be tuned by applying biaxial strain and electric fields. In particular, the band gap can be changed from indirect to direct via applied a + 8 % biaxial tensile strain. It can be transformed from a semiconductor to a metal with an applied −14 % biaxial compressive strain, with a 1011 switching ratio. In addition, a biaxial strain and an electric field can modulate visible light absorption and photocurrents. Under a −12 % biaxial compressive strain, the absorption coefficient increased to 5.26 × 105 cm−1 from the intrinsic 4.08 × 105 cm−1. Across biaxial strains from −4% to + 4 %, the photocurrent density peak displayed red and blue shifts, respectively, with increasing tensile and compressive strains. NH3, NO2, and NO physically adsorb on the Br side of the ZrBrCl monolayer. Maximum gas sensitivity values of a ZrBrCl sensor are 52 % in the zigzag direction and 21 % in the armchair direction. After application of the −14 % biaxial strain, the maximum values respectively increased to 76 % and 179 %. The biaxial compressive strain-sensitive gas-sensing properties are driven by changes in the electrostatic potential difference between the Br and Cl surfaces. These findings indicate promising candidate materials for high-performance switching and optoelectronic devices, and also provide a strategy for improved gas sensors.

Exploring hydrophobicity or hydrophilicity of borophene surface via reactive molecular dynamics simulation

Borophene, a novel two-dimensional material unveiled in 1998, has garnered significant interest among researchers due to its distinct mechanical and electrical characteristics. Efforts to experimentally synthesize borophene continue to captivate researchers’ interest in recent years. Given the current lack of experimental studies on the interaction between water and the borophene surface, molecular dynamics simulation offers a valuable approach for predicting the substance’s reactivity with water. Additionally, such simulations can assess the hydrophilicity and hydrophobicity of borophene, providing valuable insights into its properties. In our current research, we utilized reactive molecular dynamics simulation to investigate the wetting behavior of borophene. Our findings reveal that the borophene surface exhibits hydrophobic characteristics, demonstrating anisotropic wettability. Specifically, the water contact angle was calculated to be 149.11° along the zigzag direction and 148.4° along the armchair direction. The contour map of the interaction energy between a water molecule and the borophene surface revealed a notable energy barrier in the zigzag direction. This barrier contributes to the asymmetric spreading of the water droplet on the surface. Density profiles and radial pair distribution function (RDF) diagrams of the water droplet on the borophene surface further corroborated the hydrophobic nature of borophene by indicating a significant distance between the water droplet and the surface. Moreover, analysis of the number of hydrogen bonds demonstrated that borophene efficiently utilizes nearly all its capacity to form hydrogen bonds. Additionally, we compared the wettability of borophene with that of other two-dimensional materials, such as various graphene allotropes and phosphorene, which have been subjects of recent investigation.

Theoretical prediction of chalcogen-based Janus monolayers for self-powered optoelectronic devices

Exploring potential two-dimensional monolayers with large photogalvanic effect (PGE) has been of great importance for developing self-powered optoelectronic devices. In this paper, we systematically investigate the generation of PGE photocurrent in chalcogen-based Janus XYZ monolayers (X/Y/Z = S, Se, Te; X ≠ Y ≠ Z) based on non-equilibrium Green's function formalism with density functional theory. The optimized Janus SSeTe, SeSTe, and TeSeS monolayers in the rectangular phase are shown stable and, respectively, possess 1.54, 1.49, and 1.74 eV indirect bandgaps. Illuminated by linearly polarized light, the PGE photocurrent without bias voltage can be collected in both armchair and zigzag directions. Unlike common Janus 2D materials with C3v symmetry, the photocurrent peak values of Janus XYZ monolayers do not come up with certain polarization angles, while the relations can be fitted by Iph = α sin(2θ) + β cos(2θ) + γ at each photon energy. Meanwhile, the maximum photoresponses of Janus SSeTe, SeSTe, and TeSeS monolayers are 2.02, 3.33, and 4.42 a20/photon, respectively. The relatively large PGE photocurrents and complicated polarization relations result from the lower symmetry of Janus XYZ monolayers. Moreover, the specific polarization angles for maximum photoresponses at each photon energy and the ratio between two transport directions are demonstrated, reflecting the anisotropy. Our results theoretically predict a potential Janus monolayer family for self-powered optoelectronic applications.

Heterojunction photoelectric device with fast response speed and low power consumption composed of WSSe and AlN

Through the accurate calculation of density functional theory, reveal the excellent photoelectric properties of the AlN/WSSe and WSSe/AlN heterojunction. Especially, the hole mobility of the AlN/WSSe heterojunction is as high as 3919 cm2Vs-1in armchair direction, and the hole mobility of the WSSe/AlN heterojunction is as high as 4422 cm2Vs-1in the zigzag direction. Interestingly, when two H atoms are adsorbed in the WSSe surface, the Gibbs free energy change are -0.093 eV and -0.984 eV, which tends to zero, which can promote the spontaneous reaction of electrocatalytic water decomposition to produce H2. In addition, the AlN/WSSe heterojunction exhibits significant photoelectric effect photocurrent (1.15 a02/photon) in the armchair direction and the heterojunctions have lower threshold voltage (1.5 V), that indicate the AlN/WSSe and WSSe/AlN heterojunction have great application prospect in manufacturing high-performance optoelectronic devices with fast response and low power consumption.

Defect-Free Nanowelding of Bilayer SnSe Nanoplates.

Nanowelding is a bottom-up technique to create custom-designed nanostructures and devices beyond the precision of lithographic methods. Here, a new technique is reported based on anisotropic lubricity at the van der Waals interface between monolayer and bilayer SnSe nanoplates and a graphene substrate to achieve precise control of the crystal orientation and the interface during the welding process. As-grown SnSe monolayer and bilayer nanoplates are commensurate with graphene's armchair direction but lack commensuration along graphene's zigzag direction, resulting in a reduced friction along that direction and a rail-like, 1D movement that permits joining nanoplates with high precision. This way, molecular beam epitaxially grown SnSe nanoplates of lateral sizes 30-100nm are manipulated by the tip of a scanning tunneling microscope at room temperature. In situ annealing is applied afterward to weld contacting nanoplates without atomic defects at the interface. This technique can be generalized to any van der Waals interfaces with anisotropic lubricity and is highly promising for the construction of complex quantum devices, such as field effect transistors, quantum interference devices, lateral tunneling junctions, and solid-state qubits.

Sensing-performance improvement of 2D MoSH based gas sensors for detecting NO, NO2, and NH3 gas molecules

Nitrogen group oxide is one of the major pollutants in the air, and its accurate and rapid detection is essential for environmental protection and human health. Therefore, it is of great significance to develop high-performance new line sensor for Nitrogen group oxide. Here, we investigate the potential of monolayer 2D MoSH materials as candidates for NO gas sensing using a combination of density functional theory and non-equilibrium functions to construct nanodevices based on MoSH monolayer, and theoretically study the adsorption behavior of MoSH monolayer to NO, NO2, and NH3 gas molecules. The results indicate that MoSH monolayer exhibit metallicity, and nanodevices based on 2D MoSH monolayer exhibit anisotropic transport properties and significant negative differential resistance effects(NDR). More interestingly, gas sensors based on MoSH monolayers exhibit typical chemical adsorption of NO, NO2, and NH3 gas molecules, and the anisotropic transport properties still maintain, but significant differences of sensitivity appear for these three gas molecules. Specifically, the MoSH based gas sensor has the highest sensitivity to NO, reaching 93.1% and 76.3% along the armchair and zigzag directions, respectively. These results show that 2D MoSH monolayer is an excellent gas-sensing material with excellent application prospects for NO gas detection.

In situ tracking anisotropic photocarrier dynamics in two-dimensional ternary Ta2NiSe5 via digital micromirror device-based pump-probe microscopy

In two-dimensional (2D) material studies, tracking the anisotropic ultrafast carrier dynamics is essential for the development of optoelectronic nano-devices. Conventionally, the anisotropic optical and electronic properties are investigated via either polarization-dependent Raman spectroscopy or field-effect transistors measurements. However, study of the anisotropic transient carrier behaviors is still challenging, due largely to the lack of picosecond-resolved acquisition or programmable scanning capabilities in the current characterization systems. In this work, we select Ta2NiSe5 as a model system to investigate the ultrafast anisotropic transportation properties of photo-excited carriers and transient polarized responses via a digital micromirror device (DMD)-based pump-probe microscope, where the probe beam scans along the armchair and zigzag directions of a crystal structure via binary holography to obtain distinct carrier diffusion coefficients, respectively. The results reveal the nonlinear diffusion behaviors of Ta2NiSe5 in tens of picoseconds, which are attributed to the interplay between excited electrons and phonons. The trend of the measured local polarization-dependent transient reflectivity is consistent with the polarized Raman spectra results. These results show that the DMD-based pump-probe microscope is an effective and versatile tool to study the optoelectronic properties of 2D materials.

A systematic study of switching, optoelectronics, and gas‐sensitive properties of PCF‐graphene‐based nanodevices: Insights from DFT study

AbstractTwo‐dimensional materials exhibit significant potential and wide‐ranging application prospects owing to their remarkable tunability, pronounced quantum confinement effects, and notable surface sensitivity. The switching, optoelectronics, and gas‐sensitive properties of the new carbon material poly‐cyclooctatetraene framework (PCF)‐graphene were systematically studied using density functional theory combined with the nonequilibrium Green's function method. First, the diode device based on PCF‐graphene monolayer exhibited an impressive switching ratio of 106, demonstrating excellent diode characteristics. Moreover, in the investigation of the pin junction utilizing monolayer PCF‐graphene, it is noteworthy that significant photocurrent responses were observed in both the zigzag and armchair directions, specifically within the visible and ultraviolet regions. Finally, gas sensors employing monolayer and bilayer PCF‐graphene demonstrate significant chemical adsorption capabilities for NO and NO2. Notably, the maximum gas sensitivity for NO is achieved in monolayer PCF‐graphene, reaching 322% at a bias voltage of 1.0 V. Meanwhile, for bilayer PCF‐graphene‐based gas sensor, the maximum gas sensitivity reaches 52% at a bias voltage of 0.4 V. In addition, the study also examined the influence of various environmental conditions, specifically H2O, O, and OH, on the system under investigation. The obtained results emphasize the multifunctional properties of PCF‐graphene, exhibiting significant potential for various applications, including switching devices, optoelectronic devices, and gas sensors.

Superconducting diode effect under time-reversal symmetry.

In noncentrosymmetric superconductors, superconducting and normal conductions can interchange on the basis of the current flow direction. This effect is termed a superconducting diode effect (SDE), which is a focal point of recent research. The broken inversion and time-reversal symmetry is believed to be the requirements of SDE, but their intrinsic role has remained elusive. Here, we report strain-controlled SDEs in a layered trigonal superconductor, PbTaSe2. The SDE was found exclusively in a strained device with its absence in an unstrained device despite that it is allowed in unstrained trigonal structure. Moreover, the zero-field or magnetic field-even (magnetic field-odd) SDE is observed when the strain and current are along armchair (zigzag) direction The results unambiguously demonstrate the intrinsic SDE under time-reversal symmetry and the critical role of strain-induced electric polarization.

Second Harmonic Generation from exciton-polaritons: Strong coupling between monolayer WS[formula omitted] and multilayer WSe[formula omitted] metasurfaces Quasibound states in the continuum

The second harmonic generation (SHG) from exciton-polaritons, produced by the strong coupling between quantum emitters and cavity photons, can provide a unique insight for controlling nonlinear responses on the nanoscale. Achieving SHG generally depends on phase matching, limited by nonlinear materials and nanostructure fabrication. Here, we demonstrate a novel way to obtain tunable SHG from van der Waals metasurfaces composed of nanostructured multilayer WSe2 strong coupling with monolayer WS2. By breaking symmetry via varying the metasurface unit tilted angle and period, quasibound state in the continuum (q-BIC) mode resonances energy is tuned across the monolayer WS2 exciton resonance energy, enabling anticrossing behavior of strong coupling in both reflection spectrum and SHG spectrum, which means that SHG was successfully observed by strong coupling. Furthermore, the SHG spectrum can be tuned by changing the armchair direction of the monolayer WS2 and pump polarization direction. Moreover, the mechanism of exciton-polaritonic SHG is investigated by a coupled nonlinear oscillator model, which reveals the SHG origin from exciton-polaritons, providing a new rule for fine-tuning the SHG. Our work provides a new strategy and additional freedom in the nonlinear light-matter interaction and coherent control of the SHG in integrated photonic devices.

Strained behavior of monolayer HfS2, HfSe2, and HfTe2 from molecular dynamic simulations

We have employed the classical molecular dynamics (MD) simulations to investigate the mechanical properties of the HfX2 (X=S, Se, Te) monolayers (MLs) --the emerging nano-materials possessing highly attractive for functional electronic and optoelectronic systems. The studied materials have exhibited isotropic mechanical properties in armchair and zigzag directions. Both the stress-strain curves and the structural evolution around the fracture point have indicated that materials have undergone a brittle fracture once up to the ultimate stress. At the same temperature, HfS2 ML exhibits a higher Young's modulus than HfSe2, yet HfSe2 possesses slightly larger fracture strain, fracture stress, and toughness compared to HfS2. Among the three materials, HfTe2 displays the poorest mechanical performance. The calculated results may be attributed to materials’ distinct microstructures and bond lengths. It’s found that temperature can obviously affect the mechanical properties of materials. For example, as the temperature increases, the calculations show that the fracture strain, fracture stress and toughness have obviously decreased. However, the Young’s modulus decreases slightly and linearly with the increasing temperature. These results suggest temperature can induce the mechanical degradation.

MoSSe/Si9C15 heterojunction photodetectors with ultrahigh photocurrent and carrier mobility

The structural, electronic, optical properties and photogalvanic effect of MoSSe/Si9C15 and Si9C15/MoSSe heterostructures are investigated utilizing density functional theory. Band gaps of 1.70 eV and 1.03 eV are respectively exhibited by these heterostructures, both classified as direct bandgap semiconductors. The thermal stability of the MoSSe/Si9C15 and Si9C15/MoSSe heterostructures is demonstrated through ab initio molecular dynamics calculations. A hole mobility of 62774 cm2/Vs in the zigzag direction and an electron mobility of 1248 cm2/Vs in the armchair direction are recorded for the MoSSe/Si9C15 heterostructure. Light absorption in both the ultraviolet and visible light regions is observed for these heterostructures. Upon construction of a self-powered MoSSe/Si9C15 photodetector, a peak photocurrent (Jph) of 10.76 a02/photon is achieved, influenced by changes in polarization angle θ and photon energy, and a maximum extinction ratio of 26.7 is reached, showcasing high polarization sensitivity.

2D bilayer chromium pnictogens as a metallic material under DFT investigation through their structural, vibrational, electronic, and elastic properties

A comprehensive investigation of the structural, vibrational, electronic, and elastic characteristics of four hexagonal bilayer chromium pnictogens (CrX; X = N, P, As, Sb) materials has been conducted using first-principles calculations based on density functional theory (DFT). The phonon dispersion investigations demonstrate the dynamic stability of the examined hexagonal bilayers belonging to pnictogens group, in their planar structure. According to our phonon dispersion analysis, only two materials, CrN/CrN and CrP/CrP, are found to be dynamically stable, while the other two, CrAs/CrAs and CrSb/CrSb are reveal to be dynamically unstable. The band structure calculations carried out utilizing HSE06 hybrid functionals reveals the metallic nature of bilayer chromium pnictogens. In all CrX materials, the highest work function we observed for CrN/CrN material as 5.17 eV. Along the armchair direction in CrN/CrN compounds, highest elastic constants (C2D) is obtained among all CrX compounds, measured as 192.47 Nm−1 for electron carriers. In addition to examining the phonon dispersion, we also assessed their mechanical stability by the computation of elastic characteristics. Our calculated elastic parameters and polar diagrams of Young's modulus and Poisson's ratio indicate the mechanical stability of all the systems under consideration. To further our understanding of CrX compounds, we also acquired data on their deformation potential for electron carriers in both armchair and zigzag orientations. This work unequivocally demonstrates the advantages of CrX bilayers as potential materials for upcoming robust conducting devices and also possible applications for a 2D metallic material.