Tunning The Properties Of The 2D Materials With Transition Metal Impurities Or Intercalation:A First-Principles Study

Normally,the physical and chemical properties of the two-dimensional（2D）materials can not meet all the requirements of the future electronic devices.Transition-metal（TM）doping can tune the electronic structures and induce the magnetic moments of the 2D materials.Such magnetic and electronic manipulation can promote the application of these 2D materials in electronic devices.In present work,using first principles calculations based on density functional theory,we systematilly investigate the manipulation of the electronic structure and magnetic property of the phosphene（BP）,Tl₂S and BP/Tl₂S heterostructure by TM doping,decoration and intercalation.Our studies provide theoretical evidence of the potential of the 2D materials in future spintronic and electronic devices.The main results and conclusions can be summarized as follows:firstly,we have studied the electronic and magnetic properties of 4d series TM substituted and adsorbed BP.The results show that for single TM doped BP,the magnetic moment show oscillation character with the increasing of the 4d shell valene electrons.Meanwhile,the electronic structures of the systems are changed by the impurities.The 4d TMs enrich the electronic properties of BP,such as metallic,half-metallic and semiconducting features.Interestingly,several two different TMs doped BP show diluted magnetic semiconductor character.It is also show that the magnetic moments distribute mainly around the TMs and a few spin densities are induced in the nearest P atoms,suggesting the magnetic moments are localized.Secondly,we have studied the electronic and magnetic properties of 3d and 4d TM doped monolayer Tl₂S.All the TMs donate electrons to Tl₂S inducing n-doping effect on Tl₂S.The electronic and magnetic properties of Tl₂S can be manipulated by TMs doping.The TMs doped Tl₂S show metallic,half-metallic and semiconducting characters.Furthermore,in the case of two different types of TMs doped Tl₂S,paramagnetic,antiferromagnetic and ferromagnetic coupling can be observed.Finally,we have investigated the electronic and magnetic properties of the black phosphorene/Tl₂S（BP/Tl₂S）heterostructure and the BP/Tl₂S heterostructure intercalated with TMs.It is demonstrated that the BP/Tl₂S is a type-I Van der Waals heterostructure with an indirect band gap of approximately 0.79 eV.What’s more,the BP/Tl₂S vdW heterostructure experiences the transition from type-Ⅰ to type-Ⅱ when various strains are applied.The metallic,half-metallic and semiconducting properties are observed due to the TMs intercalation.These results may open a new avenue for application of the BP/Tl₂S heterostructure in future spintronic and electronic devices..