This research paper provides valuable insight into the electronic,mechanical and transport properties of the Sr_(2)RuO_(2)F_(2)compound.The study shows that the Sr_(2)RuO_(4)compound exhibits a metallic ground state a...This research paper provides valuable insight into the electronic,mechanical and transport properties of the Sr_(2)RuO_(2)F_(2)compound.The study shows that the Sr_(2)RuO_(4)compound exhibits a metallic ground state and that the energy gap widens with oxygen substitution with fluorine.The concept of absolute deformation potential and its correlation with band energies and strains is explained using deformation potential theory.The paper also examines the mechanical features of Sr_(2)RuO_(2)F_(2)using the Voigt-Reuss-Hill approximation method and analyzes its elastic constants,bulk modulus and shear modulus,indicating flexibility and suitability for optoelectronic applications.The role of acoustic phonons in scattering rates and carrier mobility in Sr_(2)RuO_(2)F_(2)and its potential for phonon-mediated superconductivity is investigated.The intrinsic resistivity of electrons and holes under strain and its potential impact on superconductivity and electrical resistivity are also discussed.The insight provided by this study contributes to the current understanding of Sr_(2)RuO_(2)F_(2),and its potential applications.展开更多
The deformation potential theory for one-dimensional organic polymer is studied. This approximation is then used to calculate the mobilities of carriers and the conductivity of trans-polymonocyanoacetylene (PMCA). The...The deformation potential theory for one-dimensional organic polymer is studied. This approximation is then used to calculate the mobilities of carriers and the conductivity of trans-polymonocyanoacetylene (PMCA). The results of calculations are in fairly good agreement with experimental data.展开更多
Zinc oxide(ZnO)shows great potential in electronics,but its large intrinsic thermal conductivity limits its thermoelectric applications.In this work,we explore the significant carrier transport capacity and diameter-d...Zinc oxide(ZnO)shows great potential in electronics,but its large intrinsic thermal conductivity limits its thermoelectric applications.In this work,we explore the significant carrier transport capacity and diameter-dependent thermoelectric characteristics of wurtzite-ZnO(0001)nanowires based on first-principles and molecular dynamics simulations.Under the synergistic effect of band degeneracy and weak phonon-electron scattering,P-type(ZnO)_(73) nanowires achieve an ultrahigh power factor above 1500μW·cm^(-1)·K^(-2)over a wide temperature range.The lattice thermal conductivity and carrier transport properties of ZnO nanowires exhibit a strong diameter size dependence.When the ZnO nanowire diameter exceeds 12.72A,the carrier transport properties increase significantly,while the thermal conductivity shows a slight increase with the diameter size,resulting in a ZT value of up to 6.4 at 700 K for P-type(ZnO)_(73).For the first time,the size effect is also illustrated by introducing two geometrical configurations of the ZnO nanowires.This work theoretically depicts the size optimization strategy for the thermoelectric conversion of ZnO nanowires.展开更多
文摘This research paper provides valuable insight into the electronic,mechanical and transport properties of the Sr_(2)RuO_(2)F_(2)compound.The study shows that the Sr_(2)RuO_(4)compound exhibits a metallic ground state and that the energy gap widens with oxygen substitution with fluorine.The concept of absolute deformation potential and its correlation with band energies and strains is explained using deformation potential theory.The paper also examines the mechanical features of Sr_(2)RuO_(2)F_(2)using the Voigt-Reuss-Hill approximation method and analyzes its elastic constants,bulk modulus and shear modulus,indicating flexibility and suitability for optoelectronic applications.The role of acoustic phonons in scattering rates and carrier mobility in Sr_(2)RuO_(2)F_(2)and its potential for phonon-mediated superconductivity is investigated.The intrinsic resistivity of electrons and holes under strain and its potential impact on superconductivity and electrical resistivity are also discussed.The insight provided by this study contributes to the current understanding of Sr_(2)RuO_(2)F_(2),and its potential applications.
基金Supported by the National Natural Science Foundation of China
文摘The deformation potential theory for one-dimensional organic polymer is studied. This approximation is then used to calculate the mobilities of carriers and the conductivity of trans-polymonocyanoacetylene (PMCA). The results of calculations are in fairly good agreement with experimental data.
基金Project supported by the National Natural Science Foundation of China (Grant Nos.52130604 and 51825604)。
文摘Zinc oxide(ZnO)shows great potential in electronics,but its large intrinsic thermal conductivity limits its thermoelectric applications.In this work,we explore the significant carrier transport capacity and diameter-dependent thermoelectric characteristics of wurtzite-ZnO(0001)nanowires based on first-principles and molecular dynamics simulations.Under the synergistic effect of band degeneracy and weak phonon-electron scattering,P-type(ZnO)_(73) nanowires achieve an ultrahigh power factor above 1500μW·cm^(-1)·K^(-2)over a wide temperature range.The lattice thermal conductivity and carrier transport properties of ZnO nanowires exhibit a strong diameter size dependence.When the ZnO nanowire diameter exceeds 12.72A,the carrier transport properties increase significantly,while the thermal conductivity shows a slight increase with the diameter size,resulting in a ZT value of up to 6.4 at 700 K for P-type(ZnO)_(73).For the first time,the size effect is also illustrated by introducing two geometrical configurations of the ZnO nanowires.This work theoretically depicts the size optimization strategy for the thermoelectric conversion of ZnO nanowires.
