Adsorption Of Transition Metal Atoms Research Articles

Enhanced piezoelectricity induced by transition metal atoms adsorption on monolayer and bilayer MoS2

Piezoelectricity in MoS2 has attracted extensive attention because of potential applications in energy harvesting and sensors. However, the piezoelectricity of MoS2 monolayer is weaker than those of traditional piezoelectric materials. Here, based on first principles calculations, we report the large work function transition metal atoms (TMs = Ni, Pd, Pt and Ir) adsorbed on monolayer and bilayer MoS2 with large out-of-plane piezoelectric polarization. For TMs adsorbed on monolayer MoS2, the Ir and Ni adsorption exhibit stronger adsorption energy and larger migration barrier compared with Pd and Pt adsorption. All structures maintain dynamical stability at 300 K and exhibit p-type semiconducting band structures. The larger out-of-plane piezoelectric coefficients induced by adsorption increase with increasing the adsorption concentration, accompanied with slightly decreased in-plane piezoelectric coefficients, which is attributed to more and more electrons participating in redistribution along the out-of-plane direction. For TMs adsorbed bilayer MoS2, the energetically favorable configuration has same polarization orientation between two monolayers, which results in increased in-plane piezoelectric coefficients. The out-of-plane piezoelectric coefficients further increase due to the coupling of interlayer vertical polarization and TMs adsorption induced vertical polarization. Our results provide a possible way to increase the piezoelectricity of MoS2.

Adsorption behaviour of transition metal atoms on pristine and defective two-dimensional MgAl2S4 monolayer

The electronic structures and magnetic properties of two-dimensional MgAl2S4 monolayer, as well as the adsorption configurations, adsorption energy, and charge transfer phenomena of transition metal atoms adsorbed on both pristine and defective monolayer MgAl2S4 surfaces were systematically investigated. The results show that MgAl2S4 at equilibrium is a nonmagnetic indirect semiconductor with a bandgap of 1.908 eV. The adsorption energies of the adsorbed structures on both pristine and defective MgAl2S4 surfaces are negative, indicating good stability for all configurations. The adsorption of transition metal atoms leads to the transformation of the MgAl2S4 monolayer from non-magnetic semiconductor to magnetic semiconductor, bipolar magnetic semiconductor, half-metal, and metal. In addition, there is a good modulation of the bandgap. The significant charge transfer between MgAl2S4 monolayer and the transition metal atoms implies the formation of chemical bonds. The lower work function implies that the MgAl2S4 and transition metal atom adsorption structures benefit electron emission. Thus, research has revealed that the adsorption configurations of transition metal atoms on the surface of MgAl2S4 monolayer offers new possibilities for the fabrication of spintronic devices, the design of highly efficient catalysts, and the application of emission devices.

Adsorption of SF6 decomposition gases (SO2 and SOF2) onto pristine and transition metal modified WSe2 monolayers: A systematic DFT study

The properties of SF6 characteristic decomposition products (SO2 and SOF2) adsorbed on intrinsic and transition metal atom modified WSe2 monolayers were studied based on the first principles. The adsorption structure, adsorption energy, electron transfer, density of states, electron differential density, work function, and desorption properties are comprehensively discussed. In addition, the charge transfer in the adsorption system was qualitatively analyzed by using the frontier molecular orbital theory and energy band. The results show that the pristine WSe2 monolayer has poor sensing performance for SO2 and SOF2. Effective modification methods can significantly increase the adsorption activity of the monolayer surface. The modification methods of transition metal atom adsorption and doping are discussed respectively. The modified monolayer all exhibit good sensing properties compared to the pristine monolayer due to the significant electronic hybridization between the impurity atoms and the gas molecules. Finally, the recovery response time of gas molecules from transition metal atom modified WSe2 monolayer is evaluated to evaluate its potential application in the detection and removal of fault gases in SF6 insulation equipment. Our work is not only important for predicting novel transition metal sulfide sensing materials, but also provides theoretical guidance for further developing WSe2-based sensors and scavengers for environmental monitoring applications.

The absorption of transition metal atoms in g-C6N6 nanoribbon induces narrow band gap semiconductor with magnetism

The g-C6N6 is a semiconductor material, the effect of this material used in electronic and microelectronic devices is far from reaching the expected effect. To improve the overall performance of g-C6N6, this study decided to cut g-C6N6 for nanoribbons. It was found that g-C6N6 nanoribbons could not be directly used in electronic devices and microelectronic devices through first principles calculation. In order to change its properties, it was decided to adsorb two different transition metal atoms Fe and Mn in the g-C6N6 nanoribbons, respectively. The results show that g-C6N6 nanoribbons have magnetic properties after adsorbing transition metal atoms, and the two structures have spin polarization phenomena after adsorption of Fe and Mn atoms. Their energy band, density of states (DOS) and the charge density after the adsorption of transition metal atoms were analyzed. The results show that g-C6N6 nanoribbons becomes an indirect narrow band gap semiconductor by adsorbing different transition metal atoms, which improves the performance of g-C6N6 nanoribbons. Through computational molecular dynamics simulation, g-C6N6 nanoribbons can exist stably in a real environment. Our research provides theoretical support for the application of such materials in spintronics devices and optoelectronic devices.

Electronic and optical properties of transition-metal (TM=Sc, Ni, Cu, Zn) adsorbed monolayer SnSe2

Based on the first principles calculations, we have studied the electronic and optical properties of 3 d transition metal atoms (TM = Sc, Ni, Cu, Zn) adsorbed on the surface of monolayer SnSe2. The results show that SnSe2 adsorbed with Ni and Cu are direct band gap semiconductors with band gaps of 0.324 eV and 0.501 eV, respectively, while SnSe2 adsorbed with Sc and Zn are indirect band gap semiconductors with band gaps of 0.728, 0.531 eV. The band gaps of all adsorbed structures are reduced to different degrees compared to the pristine SnSe2. After the adsorption of transition metal atoms by SnSe2, the imaginary part of the dielectric function shifts to the lower energy region and the peak decreases compared to the pristine SnSe2. The absorption coefficients of TM/SnSe2 are significantly higher in the visible (1.64 eV–3.19 eV) and infrared ranges, with Ni/SnSe2 having a larger absorption coefficient near 1.64 eV than the other TM atoms. In the z-direction, Sc/SnSe2 has a peak at 2.51 eV with an absorption coefficient of 7.83 × 104/cm. The results show that the optical properties of SnSe2 can be adjusted by adsorption of transition metal atoms to improve absorption in the long-wave light range, which has potential applications in the field of photoelectric devices.

Effect of transition metal modification on the sensing characteristics of arsenene adsorption of nitrogenous toxic gases

Detection and control of toxic gas molecules are becoming more and more indispensable. In this paper, the electronic properties of primary and adsorbed transition metal (TM) atoms (Mo, Ni, Pd, Ti and Zr) arsenene with the adsorption of toxic nitrogenous gas molecules (NH3, NO and NO2) by using first-principles methods. The calculated results show that the adsorption of transition metal atoms significantly enhances the interaction between gas molecules and the substrate. In particular, the arsenene with Ti or Zr adsorbed has the best adsorption energy and the most charge transfer from the substract to gas molecules. Most of the systems retain their semiconductor properties, expect for the Zr-Arsenene with nitric oxide adsorbed, which have unique metallic properties. Interestingly, the system with NO and NO2 adsorbing can induce the magnetism. At the same time, uniaxial strain can change the adsorption strength of the system, and adjust the NO2 sensing characteristics of arsenene. It is hoped that the arsenene with transition metal adsorbed is a potential candidate for the detection of nitrogen-containing toxic gas molecules.

Regulating the electronic properties of the WGe2N4 monolayer by adsorption of 4d transition metal atoms towards spintronic devices.

We study the regulation of the electronic and spin transport properties of the WGe2N4 monolayer by adsorbing 4d transition metal atoms (Y-Cd) using density functional theory combined with non-equilibrium Green's function. It is found that the adsorption of transition metal atoms (except Pd, Ag and Cd atoms) can introduce a magnetic moment into the WGe2N4 monolayer. Among the transition metal atoms, the adsorption of Nb and Rh atoms transforms WGe2N4 from a semiconductor to a half-metal and a highly spin-polarized semiconductor, respectively. The half-metallic Nb-adsorbed WGe2N4 system is selected to investigate the spin transport properties, and a high magnetoresistance ratio of 107% is achieved. In both parallel and antiparallel magnetization configurations, the spin filtering efficiency reaches close to 100% in the whole bias range, and the antiparallel magnetization configuration exhibits a dual spin filtering effect with a rectification ratio of up to 104. Our study predicts that the adsorption of 4d transition metal heteroatoms is an effective method to regulate the electronic and magnetic properties of WGe2N4 towards high-performance spintronic devices.

Enhancing the electrocatalytic performance of SnX2 (X = S and Se) monolayers for CO2 reduction to HCOOH via transition metal atom adsorption: a theoretical investigation

Enhanced catalytic activity of SnX2 (X = S and Se) monolayers for CO2 electroreduction to HCOOH via transition metal atom adsorption.

Transition metal atom adsorption on the titanium carbide MXene: Trends across the periodic table for the bare and O-terminated surfaces

MXenes are a family of two-dimensional materials of great interest due to their unique properties, e.g., adjustability based on changes in their composition, structure, and surface functionality, which grant MXenes a variety of applications. One way of changing the catalytic effect of MXenes consists of adsorbing isolated metallic elements, such as transition metals (TMs), onto their surface, leading to the formation of single-atom catalysts. Herewith, the adsorption behavior of 31 TMs on the surface of two titanium carbide MXenes, viz. ${\mathrm{Ti}}_{2}\mathrm{C}$ and ${\mathrm{Ti}}_{2}{\mathrm{CO}}_{2}$, is analyzed by means of density-functional theory (DFT) calculations. We find that the oxygen surface termination causes most of the TM atoms to adsorb on a hollow site above a carbon atom, whereas on bare ${\mathrm{Ti}}_{2}\mathrm{C}$, the adsorption preference follows a pattern related to groups of the periodic table. The interaction between the TM atoms and the surface of both ${\mathrm{Ti}}_{2}\mathrm{C}$ and ${\mathrm{Ti}}_{2}{\mathrm{CO}}_{2}$ is strong, as demonstrated by the calculated adsorption energies, which range between about \ensuremath{-}1 and \ensuremath{-}9 eV on either surface. Upon adsorption on ${\mathrm{Ti}}_{2}{\mathrm{CO}}_{2}$, electrons are transferred from the adatom to the MXene surface, whereas on ${\mathrm{Ti}}_{2}\mathrm{C}$, the only TM atoms for which this happens are the ones in group 3 of the periodic table. All the other transition metal atoms become negatively charged after adsorption on ${\mathrm{Ti}}_{2}\mathrm{C}$. On the oxygen-covered MXene, stronger adsorptions are accompanied by higher charge transfers. The energy barriers for TM adatom diffusion on ${\mathrm{Ti}}_{2}\mathrm{C}$ are very small, meaning that the adatoms can move rather freely along it. On ${\mathrm{Ti}}_{2}{\mathrm{CO}}_{2}$, however, higher diffusion barriers were found, many being above 1 eV, which suggests that the oxygen termination layer blocks the diffusion. On both surfaces, the highest diffusion barriers were found to correspond to the TM elements which adsorb most strongly.

First-principles study of transition metal atoms <i>X</i> (<i>X</i> = Mn, Tc, Re) doped two-dimensional WS<sub>2</sub> materials

Spintronics is a particularly hot topic in recent years, which has aroused much attention. The spin freedom of electrons can be used to construct logic devices and memory devices. Generally, the most important spintronic properties are found in half-metal ferromagnets, which are considered as the ideal materials for building spintronic devices due to their ability to provide fully spin-polarised conduction electrons. Numerous experimental data and theoretical studies have confirmed that the intercalation, doping and adsorption of transition metal atoms can induce magnetic properties in two-dimensional WS<sub>2</sub> material. Therefore, half-metal ferromagnets formed by doping WS<sub>2</sub> play an important role in the field of spintronics. In this paper, we investigate the electronic structure, magnetic and optical properties of the WS<sub>2</sub> doped with transition metal atoms <i>X</i> (<i>X</i> = Mn, Tc, Re) by the first-principles plane wave method based on density functional theory. The results show that the WS<sub>2</sub> system doped with transition metal atoms <i>X</i> is more stable under S-rich condition than under W-rich condition. Especially, the WS<sub>2</sub> system doped with Tc has a minimum value of formation energy of –1.292 eV under S-rich condition. After doping with Mn, impurity levels appear in the spin-up channels, resulting in the WS<sub>2</sub> system changing from a non-magnetic semiconductor to half-metal ferromagnet with a magnetic moment of 1.001 <inline-formula><tex-math id="M2">\begin{document}$ {\text{μ}}_{\text{B}} $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="12-20212439_M2.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="12-20212439_M2.png"/></alternatives></inline-formula>. Moreover, in the Mn-doped system, the densities of states are asymmetric in the spin-up channel and the spin-down channel. After being doped with Tc and Re, the systems are transformed into non-magnetic N-type semiconductors, and the densities of states in spin-up and spin-down channels are symmetric in Tc doping system and Re doping system. Whereafter, the spin orbit splitting of the impurity states near the Fermi level <i>E</i><sub>F</sub> decreases successively from Mn to Re doped WS<sub>2</sub> systems. Compared with the undoped two-dimensional WS<sub>2</sub>, the transition metal atoms <i>X</i> doped WS<sub>2</sub> systems show that all doped systems not only have a significant red shift of optical absorption edges but also enhance peak value in infrared and visible light region, implying that the transition metal atoms <i>X</i> doped WS<sub>2</sub> systems have great application prospects in infrared and visible light detection. We hope that thepresent study of two-dimensional WS<sub>2</sub> will provide useful theoretical guidance for future experiments to explore low-dimensional spintronic materials.

Electronic properties of transition metal embedded twin T-graphene: A density functional theory study

Twin T-graphene is a new three atomic layer thick two-dimensional carbon allotrope. In the current research, the structural and electronic properties of 3 d transition metal (TM) embedded twin T-graphene are studied utilizing density functional theory (DFT) calculations. All 3 d TM atoms transfer charge to the neighboring C atoms, and strongly get adsorbed to the sheet. Our findings reveal that the electronic properties of twin T-graphene are modulated by TM adsorption. The twin T-graphene is a semiconductor, while TM decorated twin T-graphene shows different electronic properties depending on the species and concentration of TM atoms. The semiconductor for Sc, Ti, V, Cr, and Zn adsorption, metal for Mn, Cu, and Ni adsorption, and bipolar magnetic semiconductor for Fe and Co adsorption are observed. The energy band gap of TM embedded twin T-graphene sheets with semiconducting properties decreases with increasing the concentration of TM atoms. Our results indicate that TM embedded twin T-graphene can be used in electronic and spintronic devices. • The structural and electronic properties of 3 d TM embedded twin T-graphene are investigated by density functional theory. • Twin T-graphene is a semiconductor. • Twin T-graphene shows different electronic properties depending on the species and concentration of adsorbed TM atoms.

Janus WSSe monolayer adsorbed with transition-metal atoms (Fe, Co and Ni): excellent performance for gas sensing and CO catalytic oxidation

The adsorption behaviors of Janus WSSe monolayer for transition-metal (TM) Fe, Co and Ni atoms, gas sensing mechanism of Ni-WSSe monolayer for harmful gas molecules CO, NH3 and H2S, and catalytic performance of Fe-WSSe monolayer for CO oxidation are explored by the first-principles methods. The adsorption strength, stability and band gap exhibit the increasing rule with TM atomic order, i.e., Fe-WSSe < Co-WSSe < Ni-WSSe. The adsorption property of Ni-WSSe monolayer for these harmful gas molecules changes from physisorption into chemisorption with the most prominent adsorption capacity for CO molecule. The CO catalytic oxidation on Fe-WSSe monolayer would be more likely to cyclically occur at room temperature by ER mechanism, with potentially high reactive speed and efficiency. The Fe-WSSe and Ni-WSSe systems may act as the potential single-atom catalyst (SAC) for CO oxidation and gas sensor for these harmful gas molecules, respectively. Thus, the electronic structure, gas sensing performance and catalytic activity of Janus WSSe monolayer could be regulated by the adsorption of TM atoms.

Modulating oxygen electronic orbital occupancy of Cr-based MXenes via transition metal adsorbing for optimal HER activity

Modulating the surface electronic properties of the 2D MXenes is of significant importance to boost their hydrogen evolution reaction (HER) activity. Herein, a series of transition metal adatoms are employed to tune the surface electronic properties of Cr-based MXenes with oxygen function group for realizing impressive HER performance. The Results show that the charge of surface oxygen atoms, which is affected by both the host metal atoms and the adsorbed transition metal atoms, play critical role in the adsorption strength of hydrogen. The optimal performance is achieved by depositing Cr atom on the Cr2TiC2O2 MXene, which results in the adsorption free energy of hydrogen very close to zero (0.03 eV). Systematic electronic structure analyses confirm that the charge transfer from the adsorbed transition metals to the neighboring surface oxygen atoms could tune the orbital occupancy of oxygen and their adsorption strength to hydrogen atom and therefore the HER activity. These findings and concepts may be useful for the design of advanced MXene-based HER catalysts.

Enhancing Ferromagnetism and Tuning Electronic Properties of CrI3 Monolayers by Adsorption of Transition-Metal Atoms.

Among first experimentally discovered two-dimensional (2D) ferromagnetic materials, chromium triiodide (CrI3) monolayers have attracted particular attention due to their potential applications in electronics and spintronics. However, the Curie temperature Tc of the CrI3 monolayer is below room temperature, which greatly limits practical development of the devices. Herein, using density functional theory calculation, we explore how the electronic and magnetic properties of CrI3 monolayers change upon adsorption of 3d transition-metal (TM) atoms (from Sc to Zn). Our results indicate that the electronic properties of the TM-CrI3 system can be tuned from semiconductor to metal/half-metal/spin gapless semiconductor depending on the choice of the adsorbed TM atoms. Moreover, the adsorption can improve the ferromagnetic stability of CrI3 monolayers by increasing both magnetic moments and Tc. Notably, Tc of CrI3 with Sc and V adatoms can be increased by nearly a factor of 3. We suggest postsynthesis doping of 2D CrI3 by deposition of TM atoms as a new route toward potential applications of TM-CrI3 systems in nanoelectronic and spintronic devices.

Adsorption of transition metal clusters on Boron-graphdiyne

Layered carbon materials can be useful as supports for catalytic metallic nanoparticles in different applications. Also, doping porous carbons with metal atoms and nanoparticles enhances the hydrogen storage capacity of those materials. We have investigated the adsorption of transition metal atoms and small clusters on boron graphdiyne (BGDY) using density functional theory. This layered material contains uniformly distributed large hexagonal holes that can host the metal clusters. Single V, Co and Pd atoms sit at the hexagon corners, near the B atoms. Their binding energies are large enough to make the systems suitable for single-atom catalysis but atomic diffusion cannot be overlooked. Formation of dimers of those three elements near the hexagon corners is preferred over decoration by two separated atoms. The octahedral structure of the free hexamers is preserved on adsorption of V6 and Co6, but it changes in Pd6. The adsorption sites of the three hexamers are different. The adsorption energies of single atoms, dimers and hexamers on BGDY are substantially larger than those on pristine graphene, and similar to those on graphdiyne, but the larger holes existing in BGDY make this system better tuned for some applications.

Exploring promising gas sensing and highly active catalysts for CO oxidation: transition-metal (Fe, Co and Ni) adsorbed Janus MoSSe monolayers.

From first-principles calculations, the transition-metal (TM) atom (Fe, Co and Ni) adsorbed Janus MoSSe monolayer, toxic gas molecules (CO, NH3 and H2S) adsorbed on the Ni-MoSSe monolayer and CO catalytic oxidation on the Fe-MoSSe monolayer are systematically investigated. An increasing order (Fe-MoSSe < Co-MoSSe < Ni-MoSSe) is found for the stability and band gap of the TM atom adsorbed Janus MoSSe monolayer. These toxic gas molecules are found to be weakly physisorbed and strongly chemisorbed on the pristine and Ni-MoSSe monolayers, respectively. The electronic structure and gas molecular adsorption properties of the Janus MoSSe monolayer can be modulated by adsorbing different TM atoms and gas molecules. Particularly, the CO catalytic oxidation can be realized on the Fe-MoSSe monolayer in light of the more preferable Eley-Rideal (ER) mechanism with the two-step route (CO + O2 → OOCO → CO2 + Oads, CO + Oads → CO2) with highly exothermic processes in each step. The adsorption of TM atoms which may greatly enhance gas sensing performance and catalytic performance of CO oxidation based on the Janus MoSSe monolayer is further discussed.

DFT study of gas adsorption and sensing based on noble metal (Ag, Au and Pt) functionalized boron selenide nanosheets

Adsorption of transition metal atoms on the surface of 2D layered nanomaterials plays a significant role in modulating the electronic properties of the metal functionalized systems. In this work, we examined the adsorption of Ag, Au and Pt adatoms on the surface of BSe monolayer based on the DFT method. Our band structure calculations reveal that perfect BSe monolayer displays indirect gap semiconductor property. The adsorption performance of the Au-adsorbed BSe monolayer upon NO, NH3 and NO2 gas molecules was examined to evaluate its potential use for highly efficient gas sensor devices. The Au adatom is adsorbed on the BSe monolayer with considerable adsorption energy, which indicates the strength and stability of the substrate for adsorption processes. Thus, the Au-adsorbed BSe monolayer behaves as an excellent adsorbent for sensing NO, NH3 and NO2 gas molecules. Interestingly, all the gas molecules are strongly chemisorbed on the Au site of Au–BSe system. NO2 molecule presents the most favorable adsorption on the surface with oxygen atoms coordinated to the Au atom. Our results also suggest that gas molecules adsorption on the Au–BSe monolayer can lead to remarkable variations in the electronic properties of the systems. The greatly enhanced electron overlaps between the projected density of states of the interacting atoms confirm the chemical interaction between the gas molecules and Au–BSe monolayer.

Realization of valley polarization in monolayer WS2 via 3d transition metal atom adsorption

The great challenge in the development of valleytronics is the ability to induce and manipulate permanent valley polarization in an efficient way, which is crucial for theoretical and practical implications of valley-related physics and devices. Here, using first-principles calculation, valley polarization can be induced and controlled in a WS2 monolayer by adsorbing a 3d transition metal (TM, Sc–Zn) atom. Most 3d TM atoms have large adsorption energy, except for those with half-filled d5 and full d10 shells. With the introduction of the 3d TM atom, the system generates a local out-of-plane magnetic moment at the position of the 3d TM atom, forming an effective out-of-plane Zeeman effect. Meanwhile, the redistributed surface charges form an asymmetric electric field and imbalanced charge distribution in the K and K′ valleys. The lack of time inversion symmetry and the broken space inversion symmetry further enhance the spin–orbit coupling (SOC) interaction. A remarkable spin–orbit splitting and valley splitting occur in the K and K′ valleys in the conduction band minimum. The valley degeneracy is lifted by the effective out-of-plane Zeeman field originating from the TM adatom, which generates a permanent valley polarization. This is also expected for other honeycomb materials with strong SOC and absence of inversion symmetry.

Transition-metal doping/adsorption induced valley polarization in Janus WSSe: First-principles calculations

Generating valley polarization is the key process in valleytronics. In this work, the valley polarization properties of WSSe induced by transition-metal (TM) doping or adsorption are investigated through first principles calculations. Both the doping and adsorption of TM atoms can induce valley polarization after considering spin orbit coupling in the WSSe system. Different impurity energy levels will be introduced by the TM doping or adsorption, and the hybridization between these impurity energy levels and the highest valence band of WSSe will influence the valley polarization properties. Big valley polarization can be obtained in the cases of V doping or Cr adsorption on the Se-surface in WSSe. Valley polarization can be induced and controlled by TM doping or adsorption in WSSe, which contributes to anomalous valley Hall effects.

Electronic and magnetic properties of the transition-metal absorbed blue-phosphorus/MoS2 heterostructure: A first-principles investigation

Based on the first principle of calculation, we constructed an ideal van der Waals (vdW) heterostructures by placing BlueP above MoS2 monolayer. We have determined the most stability structure and calculated its electronic properties. Importantly, we studied the effects of the 3d transition metal (TM) atoms, such as Sc, Ti, V, Cr, Mn, adsorbed in the interlayer of BlueP/MoS2 vdW heterostructure, and our calculated band structures show that when the heterostructure adsorbs TM atoms, it can be transitioned from semiconductor to spin-polarized metals. Moreover, the spin-up and spin-down states are spin-split on different k-points, and the spin separated spatially behavior can also be observed. Our results suggest that the BlueP/MoS2 vdW heterostructure with TM atom adsorption would be a candidate material for application in nanoelectronics and spintronics devices in future.