Query: Steady semiconducting properties of monolayer PtSe2 with non-metal atom and transition metal atom doping

Candidate papers:

abstract: Based on density functional theory, the electronic structure and magnetic properties of monolayer PtSe2 doped with different atoms were studied. The Pt and Se atoms are replaced by a transition metal atom (Mn) and a non metal atom X (X N, P, As) respectively. The pristine monolayer PtSe2 is a semiconductor with an indirect band gap of 1.352 eV. For one non metal atom doping, the doped system exhibits indirect band gap magnetic semiconducting properties and the magnetic moment is less than 1 mB and mainly comes from the hybridization of Pt 5d and X p orbitals. The N Doped system still retains the magnetic semiconducting properties under strain (from 10% to 13% and the band gap varies from 0.059 eV to 1.308 eV. For two X doped systems, three different configurations are considered. The doped systems retain the indirect band gap semiconducting properties except for the third nearest neighbor N doped system (direct band gap) But, for all N doped and the second nearest neighbor P doped systems, the magnetic moment increases to more than double. Meanwhile, all X doped monolayer PtSe2 systems exhibit p type semiconducting characteristics. For (Mn, X) co doped systems, the magnetic moments are mainly localized in the Mn 3d orbital and there is strong p d hybridization between Mn atoms and X atoms. The (Mn, N/P) co doped system still exhibits magnetic semiconducting properties. These results are important for designing semiconductor devices and electronic spin devices based on monolayer PtSe2.
author_names: Xu Zhao

Ranzhuo Huang

Tianxing Wang

Xianqi Dai

Shuyi Wei

Yaqiang Ma
title: Steady semiconducting properties of monolayer PtSe2 with non metal atom and transition metal atom doping.
venue: Physical chemistry chemical physics PCCP
year: 2020

abstract: Using first principles calculations, we have studied the energetic feasibility and magnetic properties of transition metal (TM) doped PtSe2 monolayers. Our study shows that TM doped PtSe2 layers with 6.25% doping exhibit versatile spintronic behaviour depending on the nature of the dopant TM atoms. Groups IVB and VIII10 TM doped PtSe2 layers are non magnetic semiconductors, while groups IIIB, VB, VIII8, VIII9, IB TM doped PtSe2 layers are half metals and finally, groups VIB, VIIB and IIB TM doped PtSe2 layers are spin polarized semiconductors. The presence of half metallic and magnetic semiconducting characteristics suggest that TM doped PtSe2 layers can be considered as a new kind of dilute magnetic semiconductor and thus have the promise to be used in spintronics. By studying the magnetic interactions between two TM dopants in PtSe2 monolayers for dopant concentration of 12.5% and dopant distance of 12.85 [Formula: see text] we have found that in particular, Fe and Ru doped PtSe2 systems are ferromagnetic half metal having above room temperature Curie point of 422 and 379.9 K, respectively. By varying the dopant distance and concentration we have shown that the magnetic interaction is strongly dependent on dopant distance and concentration. Interestingly, the Curie temperature of TM doped PtSe2 layers is affected by the correlation effects on the TM d states and also spin orbit coupling. We have also studied the magnetic properties of defect complex composed of one TM dopant and one Pt vacancy (TMPt VPt) which shows novel magnetism.
author_names: Moumita Kar

Ritabrata Sarkar

Sougata Pal

Pranab Kumar Sarkar
title: Engineering the magnetic properties of PtSe2 monolayer through transition metal doping.
venue: Journal of physics. Condensed matter an Institute of Physics journal
year: 2019

abstract: Abstract The structure, electronic, and magnetic properties of 5d series transition metal atoms (TMs) (Hf to Hg) substitution doping antimonene are systematically investigated within the framework of the generalized gradient approximation density functional theory (DFT GGA) calculations. Our results indicate that identical magnetic ground states are obtained both GGA and GGA with on site Coulomb repulsion (GGA U) methods, and the magnetic moment mainly arises from the localized 5d electrons of the 5d TMs. By selective doping different 5d TM atom, antimonene can be regulated from a spin non polarized to spin polarized semiconductor and metal. Interestingly, based on GGA U level, we have demonstrated the spin polarized semiconducting properties of Hf, Ta, W, Re, Os substituted antimonene systems, and they can further transform into magnetic half metallic by electronic or hole doping. Besides these, the weak magnetic coupling is found in the two identical TM impurity antimonene systems. The largest perpendicular magnetic anisotropy energy (MAE) manifests in Re@Sb, up to 18.33 meV in our research systems, and its physics origin of the large MAE is explored in detail in this article. These findings provide an efficient method to tune the physics properties of antimonene, supporting the potential application in the field of spintronics.
author_names: Huiqiang Guo

Jin Lv

Hai-Shun Wu
title: Electronic and magnetic properties of 5d transition metal substitution doping monolayer antimonene: within GGA and GGA U framework
year: 2020

abstract: Graphene like BC3 monolayer as a new semiconducting nanomaterial has many unique properties. First, we investigate the adsorption behaviors of different adatoms (N, Si and P) on pristine and single vacancy of BC3 (pri and SV BC3) using first principles calculations. It was found that the non metal (NM) adatoms have small diffusion barriers and tend to be mobile on the pri BC3 sheet; yet, these NM atom doped BC3 systems (NM BC3) exhibited high stability. Second, the adsorption of O2 molecule on the Si BC3 system was more stable than that on other substrates (N and P BC3) resulting in a change in the electronic structure and magnetic properties of the system. Moreover, the possible CO oxidation reactions on the Si BC3 sheet through the Eley Rideal (ER) mechanism were comparatively investigated. For the initial step, the preadsorbed O2 reacting with CO to form CO3 or OOCO complex had a smaller energy barrier <0.50 eV) than the dissociation reaction of the O2 molecule. The formation of the CO3 complex was quite stable on the Si BC3 sheet; yet, the presence of the CO molecule promoted the decomposition of the CO3 complex and then formed two CO2 molecules through ER reactions. These results contribute toward designing more effective and metal free single atom catalysts and broaden the applications of graphene like materials.
author_names: Yanan Tang

Minghui Zhang

Zigang Shen

Jincheng Zhou

Huadou Chai

Xianqi Dai
title: Non metal atom anchored BC3 sheet: a promising low cost and high activity catalyst for CO oxidation
year: 2018

abstract: Abstract To enrich the electronic and induce useful magnetic properties of the monolayer black phosphorene (BP) we study the structural, electric and magnetic properties of substitutional 4d transition metal (TM) impurities in BP by means of first principles methods. In the 4d single TM atom doped cases, the magnetic moment shows oscillation character with the increasing of the 4d shell valence electrons, which is attributed to the P p and TM d orbital hybridization mechanism. We found no spin polarized state in the Y, Nb, Tc, Rh and Cd doped BP. In other systems, the spin polarized states are found. Importantly, the 4d TMs also enrich the electronic properties of BP, such as half metallic, metallic and semiconducting features. For two same TMs doped BP, the 2Mo doping on the both sides of BP show a half metal character. Only 2Nb doped BP shows diluted magnetic semiconductor (DMS) character. Interestingly, for two different TMs doped BP, the DMS characteristics can be found in the MoY BP, MoNb BP, MoTc BP and MoRh BP cases. It is worth to be expected that doping with different 4d TMs is a promising method to realize the DMS properties of BP.
author_names: Yusheng Wang

Nahong Song

Na Dong

Yafeng Zheng

Xiaohui Yang

Weifen Jiang

Bin Xu

Jianjun Wang
title: Electronic, magnetic properties of 4d series transition metal substituted black phosphorene: A first principles study
venue: Applied Surface Science
year: 2019

abstract: Abstract Inducing controllable magnetism in two dimensional non magnetic materials is very important for realizing dilute magnetic semiconductor. Using density functional theory, we have systematically investigated the effect of surface adsorption of various 3d transition metal (TM) atoms (Sc Cu) on the electronic and magnetic properties of the monolayer GaS as representative of group IIIA metal monochalcogenide. We find that all adatoms favor the top site on the Ga atom. All the TM atoms, except for the Cr and Mn, can bond strongly to the GaS monolayer with sizable binding energies. Moreover, the TM decorated GaS monolayers exhibit interesting magnetic properties, which arise from the strong spin dependent hybridization of the TM 3d orbitals with S 3 p and Ga 4s orbitals. After examining the magnetic interaction between two same types of TM atoms, we find that most of them exhibit antiferromagnetic coupling, while Fe and Co atoms can form long range ferromagnetism. Furthermore, we find that the electronic properties of metal decorated systems strongly rely on the type of TM adatom and the adsorption concentration. In particular, the spin polarized semiconducting state can be realized in Fe doped system for a large range of doping concentrations. These findings indicate that the TM decorated GaS monolayers have potential device applications in next generation electronics and spintronics.
author_names: Heng-Fu Lin

Li-Min Liu

Jijun Zhao
title: Electronic and magnetic properties of transition metal decorated monolayer GaS
year: 2018

abstract: Based on the first principles calculations, we investigate the structural, electronic, and magnetic properties of defects in monolayer SnS. We study the formation and migration of vacancies at both Sn and S sites. In comparison to the S site vacancy, our calculations show that creating a vacancy at the Sn site requires lesser energy, indicating that the vacancy at the Sn site is more likely to be formed in experiments with energetic particle irradiation. For the Sn rich (S rich) environment, the vacancy at the S site (Sn site) is more likely to be found than the vacancy at the Sn site (S site) Reducing the formation of vacancy clusters, the S vacancy remains at the position where it is created because of the high vacancy migration barrier. Both types of vacancies remain nonmagnetic. To induce magnetism in monolayer SnS, we also study the transition metal (TM Mn, Fe, and Co) doping at the Sn site and find a significant influence on the electronic and magnetic properties of monolayer SnS. The doping of TM changes non magnetic monolayer SnS to magnetic one and keeps it semiconducting. Additionally, long range ferromagnetic behavior is observed for all the doped system. Hence, doping TM atoms in monolayer SnS could be promising to realize a two dimensional diluted magnetic semiconductor. More interestingly, all the doped TM configurations show a high spin state, which can be used in nanoscale spintronic applications such as spin filtering devices.Based on the first principles calculations, we investigate the structural, electronic, and magnetic properties of defects in monolayer SnS. We study the formation and migration of vacancies at both Sn and S sites. In comparison to the S site vacancy, our calculations show that creating a vacancy at the Sn site requires lesser energy, indicating that the vacancy at the Sn site is more likely to be formed in experiments with energetic particle irradiation. For the Sn rich (S rich) environment, the vacancy at the S site (Sn site) is more likely to be found than the vacancy at the Sn site (S site) Reducing the formation of vacancy clusters, the S vacancy remains at the position where it is created because of the high vacancy migration barrier. Both types of vacancies remain nonmagnetic. To induce magnetism in monolayer SnS, we also study the transition metal (TM Mn, Fe, and Co) doping at the Sn site and find a significant influence on the electronic and magnetic properties of monolayer SnS. The doping of
author_names: Hamid Ullah

Mohammad Noor-A-Alam

Hye Jung Kim

Young-Han Shin
title: Influences of vacancy and doping on electronic and magnetic properties of monolayer SnS
year: 2018

abstract: In view of important role of inducing the magnetism in semiconducting transition metal dichalcogenides monolayer, the influences of a series of transition metal and alkaline earth dopants, including Ca, Sc, Ti, V, Mn, Fe, Co, Ni, Cu, Zn, Ga, Sr, Y, Zr, Nb, Mo, Ru, Rh, Pd, Ag, Cd and In, on the electronic and magnetic properties of semiconducting CrS2 monolayer are systematically investigated using first principles calculations. The calculations show that Nb, Mo, Ru and Rh dopants cannot induce the magnetism in doped CrS2 monolayer, whereas ground states of Ca, Sc, Ti, Mn, Fe, Co, Ni, Cu, Zn, Ga, Sr, Y, Zr, Pd, Ag, Cd and In doped system are magnetic and the stability of magnetic state of V doped system is small. Furthermore the value and the distribution of the magnetic moment induced by dopant not only relate to the number of valence electrons and the occupancy of the d orbitals of dopant, but also depend on the hybridization between dopant and its neighboring S and Cr atoms. Note that it is found that the substitutional doping at the Cr site of CrS2 monolayer with numerous transition metal and alkaline earth atoms should be possible under the Cr poor growth conditions. Overall, the calculated results show high potential for inducing the magnetism in CrS2 monolayer by doping at the Cr site.
author_names: Jianming Zhang

Huiling Zheng

Ruilin Han

Xiaobo Du

Yu Yan
title: Tuning magnetic properties of CrS2 monolayer by doping transition metal and alkaline earth atoms
year: 2015

abstract: Abstract The electronic structures and magnetic properties of X doped (X Ni, Pd, Pt) InSe monolayers were investigated using first principles calculations based on the GGA+U method. We show that the chemical doping is easier to take place at Se rich than In rich environment, and that Pt substitution of In is energetically most favorable among the three types of doping, followed by Ni and Pd. We further conduct calculation of ground state and band structures of Ni Pd and Pt doped InSe monolayers and find that the doped systems show diluted magnetic semiconducting nature. The magnetic moments of the X doped systems are dominantly originated from the X dopants, and their extent of spin density expansion to the neighboring atoms is stronger in Pd and Pt doped cases than Ni doped case. Further analysis of the impurity states near the Fermi energy reveals a strong spin polarization feature in the three doped systems. Our results demonstrate that substitutional doping with Ni, Pd and Pt in InSe monolayer represents an effective manner to modulate electronic and magnetic properties of InSe for spintronic applications.
author_names: Zhi Xie

Sile Lin

Zhongchang Wang
title: Electronic structure and magnetism in transition metal doped InSe monolayer: A GGA U study
year: 2018

abstract: Abstract In this paper, the structural, electric and magnetic properties of transition metal (TM) doped monolayer Tl2S are investigated by means of first principles methods The results show that all the considered TM atoms are strongly bonded to the Tl vacancy site. The magnetic moment, the dilute magnetic semiconductor and metal characteristics are varied depending on the specific TM atoms. The TM doped Tl2S (TM Tl2S) (from Sc to Ni) systems have fractional magnetic moments changing from 0.539 mB to 4.479 mB. However, Cu and Zn Tl2S systems exit the nonmagnetic ground states. The spin polarized metallic states are achieved by Sc, Ti, V, Mn and Fe doping, while spin polarized semiconducting states are realized by Cr, Co and Ni doping. The charge transfer, the total magnetic moment and the band gap obtained with PBE method are less than the values obtained by PBE U, which suggests that the Hubbard U plays an important role in TM Tl2S systems. In the case of two same types of TM atoms doped Tl2S systems, there exist AFM in Sc V Mn Tl2S systems and FM only in Ti Tl2S system. Interestingly, the Cr Fe Co Ni Tl2S systems manifest paramagnetic. These findings may provide a new route for exploring two dimensional diluted magnetic semiconductors experimentally and theoretically.
author_names: Nahong Song

Yusheng Wang

Weiyang Yu

Liying Zhang

Yuye Yang

Yu Jia
title: Electronic, magnetic properties of transition metal doped Tl 2 S: First principles study
year: 2017