In order to better understand the bonding mechanisms of the phosphorus-doped diamond films and the influences of the phosphorus-doped concentration on the diamond lattice integrity and conductivity,we calculate the el...In order to better understand the bonding mechanisms of the phosphorus-doped diamond films and the influences of the phosphorus-doped concentration on the diamond lattice integrity and conductivity,we calculate the electronic structures of the phosphorus-doped diamond with different phosphorus concentrations and the density of states in the phosphorus--doped diamond films with a vacant lattice site by the first principle method.The calculation results show the phosphorus atom only affects the bonds of a few atoms in its vicinity,and the conductivity increases as the doped concentration increases.Also in the diamond lattice with a total number of 64 atoms and introducing a vacancy into the non-nearest neighbor lattice site of a phosphorus atom,we have found that both the injuries of the phosphorus-doped diamond films and the N-type electron conductivity of diamond films could be improved.展开更多
We present a system study on the electronic structure and optical property of boron doped semiconducting graphene nanoribbons using the density functional theory. Energy band structure, density of states, deformation ...We present a system study on the electronic structure and optical property of boron doped semiconducting graphene nanoribbons using the density functional theory. Energy band structure, density of states, deformation density, Mulliken popular and optical spectra are considered to show the special electronic structure of boron doped semiconducting graphene nanoribbons. The C-B bond form is discussed in detail. From our analysis it is concluded that the Fermi energy of boron doped semiconducting graphene nanoribbons gets lower than that of intrinsic semiconducting graphene nanoribbons. Our results also show that the boron doped semiconducting graphene nanoribbons behave as p-type semiconducting and that the absorption coefficient of boron doped armchair graphene nanoribbons is generally enhanced between 2.0 eV and 3.3 eV. Therefore, our results have a great significance in developing nano-material for fabricating the nano-photovoltaic devices.展开更多
The P+ α-Si /N+ polycrystalline solar cell is molded using the AMPS-1D device simulator to explore the new high efficiency thin film poly-silicon solar cell. In order to analyze the characteristics of this device and...The P+ α-Si /N+ polycrystalline solar cell is molded using the AMPS-1D device simulator to explore the new high efficiency thin film poly-silicon solar cell. In order to analyze the characteristics of this device and the thickness of N+ poly-silicon, we consider the impurity concentration in the N+ poly-silicon layer and the work function of transparent conductive oxide (TCO) in front contact in the calculation. The thickness of N+ poly-silicon has little impact on the device when the thickness varies from 20 μm to 300 μm. The effects of impurity concentration in polycrystalline are analyzed. The conclusion is drawn that the open-circuit voltage (Voc) of P+ α-Si /N+ polycrystalline solar cell is very high, reaching 752 mV, and the conversion efficiency reaches 9.44%. Therefore, based on the above optimum parameters the study on the device formed by P+ α-Si/N+ poly-silicon is significant in exploring the high efficiency poly-silicon solar cell.展开更多
The phosphorus-doped single wall carbon nanotube(PSWCNT) is studied by using First-Principle methods based on Density Function Theory(DFT).The formation energy,total energy,band structure,geometry structure and densit...The phosphorus-doped single wall carbon nanotube(PSWCNT) is studied by using First-Principle methods based on Density Function Theory(DFT).The formation energy,total energy,band structure,geometry structure and density of states are calculated.It is found that the formation energy of the P-doped single carbon nanotubes increases with diameters;the total energy of carbon nanotubes with the same diameter decreases as the doping rate increases.The effects of impurity position on the impurity level are discussed.It illustrates that the position of the impurity level may depend on the C-P-C bond angle.According to the above results,it is feasible to substitute a carbon atom with a phosphorus atom in SWCNT.It is also found that P-doped carbon nanotubes are N type semiconductor.展开更多
基金supported by the Natural Science Foundation of Fujian Province of China (Grant No. A0220001)
文摘In order to better understand the bonding mechanisms of the phosphorus-doped diamond films and the influences of the phosphorus-doped concentration on the diamond lattice integrity and conductivity,we calculate the electronic structures of the phosphorus-doped diamond with different phosphorus concentrations and the density of states in the phosphorus--doped diamond films with a vacant lattice site by the first principle method.The calculation results show the phosphorus atom only affects the bonds of a few atoms in its vicinity,and the conductivity increases as the doped concentration increases.Also in the diamond lattice with a total number of 64 atoms and introducing a vacancy into the non-nearest neighbor lattice site of a phosphorus atom,we have found that both the injuries of the phosphorus-doped diamond films and the N-type electron conductivity of diamond films could be improved.
基金supported by the Natural Science Foundation of Fujian Province of China (Grant No. A0220001)Science Research Project of Leshan Vocational & Technical College (Grant No. KY2011001)the Key Research Project in Science and Technology of Leshan (Grant No. 2011GZD050)
文摘We present a system study on the electronic structure and optical property of boron doped semiconducting graphene nanoribbons using the density functional theory. Energy band structure, density of states, deformation density, Mulliken popular and optical spectra are considered to show the special electronic structure of boron doped semiconducting graphene nanoribbons. The C-B bond form is discussed in detail. From our analysis it is concluded that the Fermi energy of boron doped semiconducting graphene nanoribbons gets lower than that of intrinsic semiconducting graphene nanoribbons. Our results also show that the boron doped semiconducting graphene nanoribbons behave as p-type semiconducting and that the absorption coefficient of boron doped armchair graphene nanoribbons is generally enhanced between 2.0 eV and 3.3 eV. Therefore, our results have a great significance in developing nano-material for fabricating the nano-photovoltaic devices.
基金supported by the Natural Science Foundation of Fujian Province of China (Grant No. A0220001)Science Research Project of Leshan Vocational & Technical College (Grant No. KY2011001)the Key Research Project in Science and Technology of Leshan (Grant No. 2011GZD050)
文摘The P+ α-Si /N+ polycrystalline solar cell is molded using the AMPS-1D device simulator to explore the new high efficiency thin film poly-silicon solar cell. In order to analyze the characteristics of this device and the thickness of N+ poly-silicon, we consider the impurity concentration in the N+ poly-silicon layer and the work function of transparent conductive oxide (TCO) in front contact in the calculation. The thickness of N+ poly-silicon has little impact on the device when the thickness varies from 20 μm to 300 μm. The effects of impurity concentration in polycrystalline are analyzed. The conclusion is drawn that the open-circuit voltage (Voc) of P+ α-Si /N+ polycrystalline solar cell is very high, reaching 752 mV, and the conversion efficiency reaches 9.44%. Therefore, based on the above optimum parameters the study on the device formed by P+ α-Si/N+ poly-silicon is significant in exploring the high efficiency poly-silicon solar cell.
基金Supported by the Natural Science Foundation of Fujian Province of China (Grant No. A0220001)
文摘The phosphorus-doped single wall carbon nanotube(PSWCNT) is studied by using First-Principle methods based on Density Function Theory(DFT).The formation energy,total energy,band structure,geometry structure and density of states are calculated.It is found that the formation energy of the P-doped single carbon nanotubes increases with diameters;the total energy of carbon nanotubes with the same diameter decreases as the doping rate increases.The effects of impurity position on the impurity level are discussed.It illustrates that the position of the impurity level may depend on the C-P-C bond angle.According to the above results,it is feasible to substitute a carbon atom with a phosphorus atom in SWCNT.It is also found that P-doped carbon nanotubes are N type semiconductor.
