In this manuscript, we used the SCAPS-1D software to perform numerical simulations on a perovskite solar cell. These simulations were used to study the influence of certain parameters on the electrical behavior of the...In this manuscript, we used the SCAPS-1D software to perform numerical simulations on a perovskite solar cell. These simulations were used to study the influence of certain parameters on the electrical behavior of the cell. We have shown in this study that electron mobility is strongly influenced by the thickness of the absorber, since electron velocity is reduced by thickness. The influence of the defect density shows that above 10<sup>16</sup> cm<sup>-3</sup> all the electrical parameters are affected by the defects. The band discontinuity at the interface generally plays a crucial role in the charge transport phenomenon. The importance of this study is to enable the development of good quality perovskite solar cells, while taking into account the parameters that limit solar cell performance.展开更多
The optical properties of polypyrrole （Ppy） thin films upon 2 MeV electron beam irradiation changes with different doses. The induced changes in the optical properties for Ppy thin films were studied in the visible ...The optical properties of polypyrrole （Ppy） thin films upon 2 MeV electron beam irradiation changes with different doses. The induced changes in the optical properties for Ppy thin films were studied in the visible range 300 to 800 nm at room temperature. The optical band gap of the pristine Ppy was found to be 2.19 cV and it decreases up to 1.97 eV for a 50 kGy dose of 2 MeV electron beam. The refractive index dispersion of the samples obeys the single oscillator model. The obtained results suggest that electron beam irradiation changes the optical parameters of Ppy thin films.展开更多
Four new low-band-gap alternating copolymers （P-1, P-2, P-3 and P-4） based on electron-rich benzodithiophene and newly developed electron-deficient units, thienopyrazine or dithiadiazatrindene derivatives, were synt...Four new low-band-gap alternating copolymers （P-1, P-2, P-3 and P-4） based on electron-rich benzodithiophene and newly developed electron-deficient units, thienopyrazine or dithiadiazatrindene derivatives, were synthesized by Stille polycondensation. All polymers exhibit good solubility in common organic solvents and a broad absorption band in the visible to near-infrared regions. The film optical band gaps of the polymers are in the range of 1.28-2.07 eV and the highest occupied molecular orbital （HOMO） energy levels are in the range of-4.99 eV to -5.28 eV. Bulk heterojunction polymer solar cells （PSCs） of the polymers were fabricated with phenyl-C61-butyric acid methyl ester （PC61BM） as acceptor material, and a power conversion efficiency of 0.80% was realized with P-1 as donor material.展开更多
Eu3＋-doped binary borate glasses with different metal oxide components RO （R=Ca, Sr, Ba, Zn or Pb） were prepared by meltquenching technique. The fluorescent spectral properties of Eu3＋in these glasses were experim...Eu3＋-doped binary borate glasses with different metal oxide components RO （R=Ca, Sr, Ba, Zn or Pb） were prepared by meltquenching technique. The fluorescent spectral properties of Eu3＋in these glasses were experimentally studied. The analysis on the phonon sidebands （PSBs） indicated that RO component did not cause obvious change of the electron-phonon coupling constant （EPC）. By inspecting the optical absorption edges it was found that RO could greatly affect the band gap energy, and the glass with PbO component revealed the smallest band gap energy, the glasses with ZnO, BaO and SrO showed similar band gap energy. The optical transition intensity parameters of Eu3＋in all studied glasses were calculated, it was found that for each sample its value of2 was larger than that of 4 and 6, and the sample with PbO component exhibited the smallest2, but the λ values for ZBE, CBE, BBE and SBE were very similar. These results might be helpful for the design of borate glasses.展开更多
Band structures in wurtzite bulk ZnO/Zn1-xMgxO are calculated using first-principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulo...Band structures in wurtzite bulk ZnO/Zn1-xMgxO are calculated using first-principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction. Strain effects on band gap, splitting energies of valence bands, electron and hole effective masses in strained bulk ZnO are discussed. According to the results, the band gap increases gradually with increasing stress in strained ZnO as an Mg content of Znl-xMgxO substrate less than 0.3, which is consistent with the experimental results. It is further demonstrated that electron mass of conduction band （CB） under stress increases slightly. There are almost no changes in effective masses of light hole band （LHB） and heavy hole band （HHB） along [00k] and [k00] directions under stress, and stress leads to an obvious decrease in effective masses of crystal splitting band （CSB） along the same directions.展开更多
Electrical conductivity and optical properties of polypyrrole-chitosan（PPy-CHI） conducting polymer composites have been investigated to determine the optical transition characteristics and energy band gap of composi...Electrical conductivity and optical properties of polypyrrole-chitosan（PPy-CHI） conducting polymer composites have been investigated to determine the optical transition characteristics and energy band gap of composite films.The two electrode method and I-V characteristic technique were used to measure the conductivity of the PPy-CHI thin films,and the optical band gap was obtained from their ultraviolet absorption edges.Depending upon experimental parameter,the optical band gap（E_g） was found within 1.30-2.32 eV as estimated from optical absorption data.The band gap of the composite films decreased as the CHI content increased.The room temperature electrical conductivity of PPy-CHI thin films was found in the range of 5.84×10^（-7）-15.25×10^（-7） S·cm^（-1） depending on the chitosan content.The thermogravimetry analysis（TGA） showed that the CHI can improve the thermal stability of PPy-CHI composite films.展开更多
Based on semiclassical Boltzamnn transport theory in random phase approximation, we develop a theoretical model to investigate low-temperature carrier transport properties in relatively high doped bilayer graphene. In...Based on semiclassical Boltzamnn transport theory in random phase approximation, we develop a theoretical model to investigate low-temperature carrier transport properties in relatively high doped bilayer graphene. In the presence of both electron–hole puddles and band gap induced by charged impurities, we calculate low-temperature charged impurity scattering-limited conductivity in relatively high doped bilayer graphene. Our calculated conductivity results are in excellent agreement with published experimental data in all compensated gate voltage regime of study by using potential fluctuation parameter as only one free fitting parameter, indicating that both electron–hole puddles and band gap induced by charged impurities play an important role in carrier transport. More importantly, we also find that the conductivity not only depends strongly on the total charged impurity density, but also on the top layer charged impurity density, which is different from that obtained by neglecting the opening of band gap, especially for bilayer graphene with high top layer charged impurity density.展开更多
We present an <em>ab-initio</em>, self-consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (h-BN). We used a local density ap...We present an <em>ab-initio</em>, self-consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (h-BN). We used a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. We rigorously implemented the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The method ensures a generalized minimization of the energy that is far beyond what can be obtained with self-consistency iterations using a single basis set. The method leads to the ground state of the material, in a verifiable manner, without employing over-complete basis sets. We report the ground state band structure, band gap, total and partial densities of states, and electron and hole effective masses of hexagonal boron nitride (h-BN). Our calculated, indirect band gap of 4.37 eV, obtained with room temperature experimental lattice constants of <em>a</em> = 2.504 <span style="white-space:nowrap;">Å</span> and <em>c </em>= 6.661 <span style="white-space:nowrap;">Å</span>, is in agreement with the measured value of 4.3 eV. The valence band maximum is slightly to the left of the K point, while the conduction band minimum is at the M point. Our calculated, total width of the valence and total and partial densities of states are in agreement with corresponding, experimental findings.展开更多
Chemical properties of seawater are studied at forced shifting of Fermi level εF? in the band gap of liquid water due to deviation of its composition H2O1−z ( |?z|−13 ) from the stoichiometric one...Chemical properties of seawater are studied at forced shifting of Fermi level εF? in the band gap of liquid water due to deviation of its composition H2O1−z ( |?z|−13 ) from the stoichiometric one ( z = 0 ). It is shown that the hypo-stoichiometric state ( z > 0 ) of seawater emerges when Fermi level is shifted to the local electron level ?εH3O of hydroxonium H3O+ in galvanic cell with the strongly polarized anode and the quasi-equilibrium cathode. Then, each εH3O is occupied by electron and hydroxonium radicals [H3O]? together with hydroxide anions [OH−]?form in seawater hydrated electrons [(H2O)2−] . The opposite hyper-stoichiometric state ( z εOH for removing electron from each hydroxide ion OH−and forming hydroxyl radicals [OH] as strong oxidizers. It turned out that the ions of sodium and chlorine are connected into hydrates of sodium hypochlorite NaClO in this case.展开更多
文摘In this manuscript, we used the SCAPS-1D software to perform numerical simulations on a perovskite solar cell. These simulations were used to study the influence of certain parameters on the electrical behavior of the cell. We have shown in this study that electron mobility is strongly influenced by the thickness of the absorber, since electron velocity is reduced by thickness. The influence of the defect density shows that above 10<sup>16</sup> cm<sup>-3</sup> all the electrical parameters are affected by the defects. The band discontinuity at the interface generally plays a crucial role in the charge transport phenomenon. The importance of this study is to enable the development of good quality perovskite solar cells, while taking into account the parameters that limit solar cell performance.
基金the Department of Science and Technology, New Delhi, for financial support under the DST-PURS Eschemeat Shivaji University,Kolhapur
文摘The optical properties of polypyrrole （Ppy） thin films upon 2 MeV electron beam irradiation changes with different doses. The induced changes in the optical properties for Ppy thin films were studied in the visible range 300 to 800 nm at room temperature. The optical band gap of the pristine Ppy was found to be 2.19 cV and it decreases up to 1.97 eV for a 50 kGy dose of 2 MeV electron beam. The refractive index dispersion of the samples obeys the single oscillator model. The obtained results suggest that electron beam irradiation changes the optical parameters of Ppy thin films.
基金financially supported by the Russian Foundation for Basic Research(GFEN_a No.12-03-91175)the National Natural Science Foundation of China(No.51211120187)
文摘Four new low-band-gap alternating copolymers （P-1, P-2, P-3 and P-4） based on electron-rich benzodithiophene and newly developed electron-deficient units, thienopyrazine or dithiadiazatrindene derivatives, were synthesized by Stille polycondensation. All polymers exhibit good solubility in common organic solvents and a broad absorption band in the visible to near-infrared regions. The film optical band gaps of the polymers are in the range of 1.28-2.07 eV and the highest occupied molecular orbital （HOMO） energy levels are in the range of-4.99 eV to -5.28 eV. Bulk heterojunction polymer solar cells （PSCs） of the polymers were fabricated with phenyl-C61-butyric acid methyl ester （PC61BM） as acceptor material, and a power conversion efficiency of 0.80% was realized with P-1 as donor material.
基金Project supported by National Natural Science Foundation of China (11104023, 11104024, 50972021, 61078061)Foundation of Education Department of Liaoning Province (2010057)+2 种基金Fundamental Research Funds for the Central Universities (2012TD017, 2011QN152, 2011JC36,2011JC37)973 Program (2012CB626801)Natural Science Foundation of Liaoning Province (20111031, 20111032)
文摘Eu3＋-doped binary borate glasses with different metal oxide components RO （R=Ca, Sr, Ba, Zn or Pb） were prepared by meltquenching technique. The fluorescent spectral properties of Eu3＋in these glasses were experimentally studied. The analysis on the phonon sidebands （PSBs） indicated that RO component did not cause obvious change of the electron-phonon coupling constant （EPC）. By inspecting the optical absorption edges it was found that RO could greatly affect the band gap energy, and the glass with PbO component revealed the smallest band gap energy, the glasses with ZnO, BaO and SrO showed similar band gap energy. The optical transition intensity parameters of Eu3＋in all studied glasses were calculated, it was found that for each sample its value of2 was larger than that of 4 and 6, and the sample with PbO component exhibited the smallest2, but the λ values for ZBE, CBE, BBE and SBE were very similar. These results might be helpful for the design of borate glasses.
基金supported by the National Natural Science Foundation of China(Nos.60776034,61162025)the National Basic Research Program of China(No.2014CC339900)
文摘Band structures in wurtzite bulk ZnO/Zn1-xMgxO are calculated using first-principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction. Strain effects on band gap, splitting energies of valence bands, electron and hole effective masses in strained bulk ZnO are discussed. According to the results, the band gap increases gradually with increasing stress in strained ZnO as an Mg content of Znl-xMgxO substrate less than 0.3, which is consistent with the experimental results. It is further demonstrated that electron mass of conduction band （CB） under stress increases slightly. There are almost no changes in effective masses of light hole band （LHB） and heavy hole band （HHB） along [00k] and [k00] directions under stress, and stress leads to an obvious decrease in effective masses of crystal splitting band （CSB） along the same directions.
文摘Electrical conductivity and optical properties of polypyrrole-chitosan（PPy-CHI） conducting polymer composites have been investigated to determine the optical transition characteristics and energy band gap of composite films.The two electrode method and I-V characteristic technique were used to measure the conductivity of the PPy-CHI thin films,and the optical band gap was obtained from their ultraviolet absorption edges.Depending upon experimental parameter,the optical band gap（E_g） was found within 1.30-2.32 eV as estimated from optical absorption data.The band gap of the composite films decreased as the CHI content increased.The room temperature electrical conductivity of PPy-CHI thin films was found in the range of 5.84×10^（-7）-15.25×10^（-7） S·cm^（-1） depending on the chitosan content.The thermogravimetry analysis（TGA） showed that the CHI can improve the thermal stability of PPy-CHI composite films.
文摘Based on semiclassical Boltzamnn transport theory in random phase approximation, we develop a theoretical model to investigate low-temperature carrier transport properties in relatively high doped bilayer graphene. In the presence of both electron–hole puddles and band gap induced by charged impurities, we calculate low-temperature charged impurity scattering-limited conductivity in relatively high doped bilayer graphene. Our calculated conductivity results are in excellent agreement with published experimental data in all compensated gate voltage regime of study by using potential fluctuation parameter as only one free fitting parameter, indicating that both electron–hole puddles and band gap induced by charged impurities play an important role in carrier transport. More importantly, we also find that the conductivity not only depends strongly on the total charged impurity density, but also on the top layer charged impurity density, which is different from that obtained by neglecting the opening of band gap, especially for bilayer graphene with high top layer charged impurity density.
文摘We present an <em>ab-initio</em>, self-consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (h-BN). We used a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. We rigorously implemented the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The method ensures a generalized minimization of the energy that is far beyond what can be obtained with self-consistency iterations using a single basis set. The method leads to the ground state of the material, in a verifiable manner, without employing over-complete basis sets. We report the ground state band structure, band gap, total and partial densities of states, and electron and hole effective masses of hexagonal boron nitride (h-BN). Our calculated, indirect band gap of 4.37 eV, obtained with room temperature experimental lattice constants of <em>a</em> = 2.504 <span style="white-space:nowrap;">Å</span> and <em>c </em>= 6.661 <span style="white-space:nowrap;">Å</span>, is in agreement with the measured value of 4.3 eV. The valence band maximum is slightly to the left of the K point, while the conduction band minimum is at the M point. Our calculated, total width of the valence and total and partial densities of states are in agreement with corresponding, experimental findings.
文摘Chemical properties of seawater are studied at forced shifting of Fermi level εF? in the band gap of liquid water due to deviation of its composition H2O1−z ( |?z|−13 ) from the stoichiometric one ( z = 0 ). It is shown that the hypo-stoichiometric state ( z > 0 ) of seawater emerges when Fermi level is shifted to the local electron level ?εH3O of hydroxonium H3O+ in galvanic cell with the strongly polarized anode and the quasi-equilibrium cathode. Then, each εH3O is occupied by electron and hydroxonium radicals [H3O]? together with hydroxide anions [OH−]?form in seawater hydrated electrons [(H2O)2−] . The opposite hyper-stoichiometric state ( z εOH for removing electron from each hydroxide ion OH−and forming hydroxyl radicals [OH] as strong oxidizers. It turned out that the ions of sodium and chlorine are connected into hydrates of sodium hypochlorite NaClO in this case.
