The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the...The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the intrinsic MoS2 does not have magnetism initially, but doped with TM (TM=Fe, Co, and Ni) the MoS2 possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS2 can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe-N) co-doped MoS2 system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe-N) co-doped MoS2 system is caused by the bond spin polarization mechanism of the Fe-Mo-Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS2 has the conditions required to become a dilute magnetic semiconductor.展开更多
Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calcul...Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001)surface.We have also compared the adsorption energy of five different gas molecules on the WO3(001)surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001)surface,the order of the surface adsorption energy is CO>H2S>CH4>H2O>NH3.And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001)surface.We also calculated the five different gases on the Au-doped WO3(001)surface.The order of adsorption energy was found to be different from the previous calculation:CO>CH4>H2S>H2O>NH3.These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.展开更多
First-principles calculations are performed to investigate the electronic structures and magnetic properties of(Fe,Co)-codoped 4H-SiC using the generalized gradient approximation plus Hubbard U method.We find that 4H-...First-principles calculations are performed to investigate the electronic structures and magnetic properties of(Fe,Co)-codoped 4H-SiC using the generalized gradient approximation plus Hubbard U method.We find that 4H-SiC doped with an isolated Fe atom and an isolated Co atom produces a total magnetic moment of 5.98μB and 6.00μB respectively.We estimate TC of about 263.1 K for the(Fe,Co)-codoped 4H-SiC system.We study ferromagnetic and antiferromagnetic coupling in(Fe,Co)-codoped 4H-SiC.Ferromagnetic behavior is observed.The strong ferromagnetic couplings between local magnetic moments can be attributed to p–d hybridization between Fe,Co and neighboring C.However,the(Fe,Co,V(Si))-codoped 4H-SiC system shows antiferromagnetic coupling when an Si vacancy is introduced in the same 4H-SiC supercell.The results may be helpful for further study on transition metal-codoped systems.展开更多
基金Project supported by the Key Project of the National Natural Science Foundation of China(Grant No.51702089)the National Natural Science Foundation of China(Grant Nos.21603109 and 11804081)+6 种基金the Henan Joint Fund of the National Natural Science Foundation of China(Grant No.U1404216)China Postdoctoral Science Foundation(Grant No.2019M652425)the One Thousand Talent Plan of Shaanxi Province,China,the Natural Science Foundation of Henan Province,China(Grant Nos.182102210305 and 19B430003)the Key Research Project for the Universities of Henan Province,China(Grant No.19A140009)the Doctoral Foundation of Henan Polytechnic University,China(Grant No.B2018-38)the Open Project of Key Laboratory of Radio Frequency and Micro-Nanothe Fund from the Electronics of Jiangsu Province,China(Grant No.LRME201601).
文摘The electronic structures and magnetic properties of diverse transition metal (TM=Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the intrinsic MoS2 does not have magnetism initially, but doped with TM (TM=Fe, Co, and Ni) the MoS2 possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS2 can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe-N) co-doped MoS2 system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe-N) co-doped MoS2 system is caused by the bond spin polarization mechanism of the Fe-Mo-Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS2 has the conditions required to become a dilute magnetic semiconductor.
基金the Key Projects of National Natural Science Foundation of China(U1704255)the National Natural Science Foundation of China(11804081)+6 种基金the National Natural Science Foundation of China(Grant No.21603109)the Henan Joint Fund of the National Natural Science Foundation of China(Grant No.U1404216)the Natural Science Foundation of Henan Province(182102210305)the Natural Science Foundation of Henan Province(19B430003,20A430016,182300410288)the Key Research Project for the Universities of Henan Province(19A140009)the Doctoral Foundation of Henan Polytechnic University(B2018-38)the Open Project of Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province(LRME201601)。
文摘Gas molecules(such as CH4,CO,H2O,H2S,NH_3)adsorption on the pure and Au-doped WO3(001)surface have been studied by Density functional theory calculations with generalized gradient approximation.Based on the the calculation of adsorption energy,we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001)surface.We have also compared the adsorption energy of five different gas molecules on the WO3(001)surface,our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001)surface,the order of the surface adsorption energy is CO>H2S>CH4>H2O>NH3.And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001)surface.We also calculated the five different gases on the Au-doped WO3(001)surface.The order of adsorption energy was found to be different from the previous calculation:CO>CH4>H2S>H2O>NH3.These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.
基金supported by the Natural Science Foundation of Henan Province(182300410288)the Innovation Scientists and Technicians Troop Construction Projects of Henan Province(CXTD2017089)+5 种基金Science and Technology of Henan Province(182102210305)the Henan Postdoctoral Science Foundation(Lin’s)the Program for Innovative Research Team of Henan Polytechnic University(T2016-2)the Doctoral Foundation of Henan Polytechnic University(B2018-38)the Key Research Project for the Universities of Henan Province(19A140009)the Open Project of Key Laboratory of Radio Frequency and Micro-Nano Electronics of Jiangsu Province(LRME201601)。
文摘First-principles calculations are performed to investigate the electronic structures and magnetic properties of(Fe,Co)-codoped 4H-SiC using the generalized gradient approximation plus Hubbard U method.We find that 4H-SiC doped with an isolated Fe atom and an isolated Co atom produces a total magnetic moment of 5.98μB and 6.00μB respectively.We estimate TC of about 263.1 K for the(Fe,Co)-codoped 4H-SiC system.We study ferromagnetic and antiferromagnetic coupling in(Fe,Co)-codoped 4H-SiC.Ferromagnetic behavior is observed.The strong ferromagnetic couplings between local magnetic moments can be attributed to p–d hybridization between Fe,Co and neighboring C.However,the(Fe,Co,V(Si))-codoped 4H-SiC system shows antiferromagnetic coupling when an Si vacancy is introduced in the same 4H-SiC supercell.The results may be helpful for further study on transition metal-codoped systems.