We presented a density functional theory study on doping effects of transition metals(Cr and Ti)on the Cu/graphene interface adhesion.Various undoped Cu/graphene interface structures were constructed using both the sa...We presented a density functional theory study on doping effects of transition metals(Cr and Ti)on the Cu/graphene interface adhesion.Various undoped Cu/graphene interface structures were constructed using both the sandwich and the surface models.Energetics calculations showed that the interface binding strength only weakly depends on interface coordination.Both interface models predicted the top-fcc coordination type as the most energy-favored,with a low binding energy value.Segregated Cr prefers to substituting for Cu, while Ti occupies a hollow site at the interface.Although the segregation tendencies are both very weak,once present on the interface,both dopants can greatly increase the interface binding energy and improve the adhesion.展开更多
The properties of Sc-dopedθ′(Al_(2)Cu)/Al interface in Al−Cu alloys were investigated by first-principles calculations.Sc-doped semi-coherent and coherentθ′(Al_(2)Cu)/Al interfaces(Sc doped in Al slab(S1 site),Sc ...The properties of Sc-dopedθ′(Al_(2)Cu)/Al interface in Al−Cu alloys were investigated by first-principles calculations.Sc-doped semi-coherent and coherentθ′(Al_(2)Cu)/Al interfaces(Sc doped in Al slab(S1 site),Sc doped inθ′slab(S2 site))were modeled based on calculated results and reported experiments.Through the analysis of interfacial bonding strength,it is revealed that the doping of Sc at S1 site can significantly decrease the interface energy and increase the work of adhesion.In particular,the doped coherent interface with Sc at S1 site which is occupied by interstitial Cu atoms has very good bonding strength.The electronic structure shows the strong Al—Cu bonds at the interfaces with Sc at S1 site,and the Al—Al bonds at the interfaces with Sc at S2 site are formed.The formation of strong Al—Cu and Al—Al bonds plays an important role in the enhancement of doped interface strength.展开更多
The effect of the parameters on the open-circuit voltage, V_(OC) of a-Si:H/c-Si heterojunction solar cells was explored by an analytical model. The analytical results show that V_(OC) increases linearly with the logar...The effect of the parameters on the open-circuit voltage, V_(OC) of a-Si:H/c-Si heterojunction solar cells was explored by an analytical model. The analytical results show that V_(OC) increases linearly with the logarithm of illumination intensity under usual illumination. There are two critical values of the interface state density(D_(it)) for the open-circuit voltage(V_(OC)), D_(it)^(crit,1) and D_(it)crit,2(a few 1010 cm^(-2)·e V^(-1)). V_(OC) decreases remarkably when D_(it) is higher than D_(it)^(crit,1). To achieve high V_(OC), the interface states should reduce down to a few 1010 cm^(-2)·e V^(-1). Due to the difference between the effective density of states in the conduction and valence band edges of c-Si, the open-circuit voltage of a-Si:H/c-Si heterojunction cells fabricated on n-type c-Si wafers is about 22 mV higher than that fabricated on p-type c-Si wafers at the same case. V_(OC) decreases with decreasing the a-Si:H doping concentration at low doping level since the electric field over the c-Si depletion region is reduced at low doping level. Therefore, the a-Si:H layer should be doped higher than a critical value of 5×10^(18) cm^(-3) to achieve high V_(OC).展开更多
The communication reports an exploratory experimental study on the effects of nitrogen annealing on lithium ion intercalation in nickel-doped lithium trivana- date cathodic electrodes for lithium ion batteries. It sho...The communication reports an exploratory experimental study on the effects of nitrogen annealing on lithium ion intercalation in nickel-doped lithium trivana- date cathodic electrodes for lithium ion batteries. It shows good rate performance with discharge capacities of 348.6, 252.6, 191.9 and 96.7 mAh g-1 at 0.2, 0.5, 1 and 5 C, respectively. Nitrogen annealing resulted in the formation of parasitic secondary-phase LiVzO5 and appreciably increased tetravalent vanadium ions compensated with oxygen vacancies, which would enhance the electronic conductivity and lithium ion diffusivity and promote the interface interaction and deintercalation process, and thus lead to the enhanced lithium ion intercalation properties. The possible impacts of the parasitic secondary-phase LiV205 on the lithium ion intercalation performance have also been discussed.展开更多
基金Project(2018YFE0306100) supported by the National MCF Energy R&D Program of China
文摘We presented a density functional theory study on doping effects of transition metals(Cr and Ti)on the Cu/graphene interface adhesion.Various undoped Cu/graphene interface structures were constructed using both the sandwich and the surface models.Energetics calculations showed that the interface binding strength only weakly depends on interface coordination.Both interface models predicted the top-fcc coordination type as the most energy-favored,with a low binding energy value.Segregated Cr prefers to substituting for Cu, while Ti occupies a hollow site at the interface.Although the segregation tendencies are both very weak,once present on the interface,both dopants can greatly increase the interface binding energy and improve the adhesion.
基金the financia supports from the National Key Research and Development Program of China (No. 2019YFB2006500)the National Natura Science Foundation of China (Nos. 52171024 51771234, 51601228)。
文摘The properties of Sc-dopedθ′(Al_(2)Cu)/Al interface in Al−Cu alloys were investigated by first-principles calculations.Sc-doped semi-coherent and coherentθ′(Al_(2)Cu)/Al interfaces(Sc doped in Al slab(S1 site),Sc doped inθ′slab(S2 site))were modeled based on calculated results and reported experiments.Through the analysis of interfacial bonding strength,it is revealed that the doping of Sc at S1 site can significantly decrease the interface energy and increase the work of adhesion.In particular,the doped coherent interface with Sc at S1 site which is occupied by interstitial Cu atoms has very good bonding strength.The electronic structure shows the strong Al—Cu bonds at the interfaces with Sc at S1 site,and the Al—Al bonds at the interfaces with Sc at S2 site are formed.The formation of strong Al—Cu and Al—Al bonds plays an important role in the enhancement of doped interface strength.
基金Project(11374094)supported by the National Natural Science Foundation of ChinaProject(2013HZX23)supported by Natural Science Foundation of Hunan University of Technology,ChinaProject(2015JJ3060)supported by Natural Science Foundation of Hunan Province of China
文摘The effect of the parameters on the open-circuit voltage, V_(OC) of a-Si:H/c-Si heterojunction solar cells was explored by an analytical model. The analytical results show that V_(OC) increases linearly with the logarithm of illumination intensity under usual illumination. There are two critical values of the interface state density(D_(it)) for the open-circuit voltage(V_(OC)), D_(it)^(crit,1) and D_(it)crit,2(a few 1010 cm^(-2)·e V^(-1)). V_(OC) decreases remarkably when D_(it) is higher than D_(it)^(crit,1). To achieve high V_(OC), the interface states should reduce down to a few 1010 cm^(-2)·e V^(-1). Due to the difference between the effective density of states in the conduction and valence band edges of c-Si, the open-circuit voltage of a-Si:H/c-Si heterojunction cells fabricated on n-type c-Si wafers is about 22 mV higher than that fabricated on p-type c-Si wafers at the same case. V_(OC) decreases with decreasing the a-Si:H doping concentration at low doping level since the electric field over the c-Si depletion region is reduced at low doping level. Therefore, the a-Si:H layer should be doped higher than a critical value of 5×10^(18) cm^(-3) to achieve high V_(OC).
基金supported by the‘‘Thousands Talents’’Program for a pioneer researcher and his innovative teamChina+5 种基金supported by the National Natural Science Foundation of China(51374029)the National Science Foundation(NSFDMR-1505902)Program for New Century Excellent Talents in University(NCET-13-0668)Fundamental Research Funds for the Central Universities(FRF-TP-14-008C1)China Postdoctoral Science Foundation(2015M570988)
文摘The communication reports an exploratory experimental study on the effects of nitrogen annealing on lithium ion intercalation in nickel-doped lithium trivana- date cathodic electrodes for lithium ion batteries. It shows good rate performance with discharge capacities of 348.6, 252.6, 191.9 and 96.7 mAh g-1 at 0.2, 0.5, 1 and 5 C, respectively. Nitrogen annealing resulted in the formation of parasitic secondary-phase LiVzO5 and appreciably increased tetravalent vanadium ions compensated with oxygen vacancies, which would enhance the electronic conductivity and lithium ion diffusivity and promote the interface interaction and deintercalation process, and thus lead to the enhanced lithium ion intercalation properties. The possible impacts of the parasitic secondary-phase LiV205 on the lithium ion intercalation performance have also been discussed.
