We investigated the properties of polarons in a wurtzite ZnO/MgxZn1-xO quantum well by adopting a modified Lee–Low–Pines variational method, giving the ground state energy, transition energy, and phonon contribution...We investigated the properties of polarons in a wurtzite ZnO/MgxZn1-xO quantum well by adopting a modified Lee–Low–Pines variational method, giving the ground state energy, transition energy, and phonon contributions from various optical-phonon modes to the ground state energy as functions of the well width and Mg composition. In our calculations, we considered the effects of confined optical phonon modes, interface-optical phonon modes, and half-space phonon modes, as well as the anisotropy of the electron effective band mass, phonon frequency, and dielectric constant. Our numerical results indicate that the electron–optical phonon interactions importantly affect the polaronic energies in the ZnO/MgxZn1-xO quantum well. The electron–optical phonon interactions decrease the polaron energies. For quantum wells with narrower wells, the interface optical phonon and half-space phonon modes contribute more to the polaronic energies than the confined phonon modes. However, for wider quantum wells, the total contribution to the polaronic energy mainly comes from the confined modes. The contributions of the various phonon modes to the transition energy change differently with increasing well width. The contribution of the half-space phonons decreases slowly as the QW width increases, whereas the contributions of the confined and interface phonons reach a maximum at d ≈ 5.0 nm and then decrease slowly. However,the total contribution of phonon modes to the transition energy is negative and increases gradually with the QW width of d.As the composition x increases, the total contribution of phonons to the ground state energies increases slowly, but the total contributions of phonons to the transition energies decrease gradually. We analyze the physical reasons for these behaviors in detail.展开更多
A 2D electron-longitudinal-acoustic-phonon interaction Hamiltonian is derived and used to calculate the groundstate energy of the acoustic polarons in two dimensions. The numerical results for the ground-state energy ...A 2D electron-longitudinal-acoustic-phonon interaction Hamiltonian is derived and used to calculate the groundstate energy of the acoustic polarons in two dimensions. The numerical results for the ground-state energy of the acoustic polarons in two and three dimensions are obtained. The 3D results agree with those obtained by using the Feynman path-integral approach. It is found that the critical coupling constant of the transition from the quasifree state to the self-trapped state in the 2D case is much smaller than in the 3D case for a given cutoff wave-vector. The theory has been used to judge the possibility of the self-trapping for several real materials. The results indicate that the self-trappings of the electrons in AlN and the holes in AlN and GaN are expected to be observed in 2D systems.展开更多
The inelastic scattering of oppositely charge polarons in polymer heterojunctions is believed to be of fundamental importance for the light-emitting and transport properties of conjugated polymers. Based on the tight-...The inelastic scattering of oppositely charge polarons in polymer heterojunctions is believed to be of fundamental importance for the light-emitting and transport properties of conjugated polymers. Based on the tight-binding SSH model, and by using a nonadiabatic molecular dynamic method, we investigate the effects of interface hopping on inelastic scattering of oppositely charged polarons in a polymer heterojunction. It is found that the scattering processes of the charge and lattice defect depend sensitively on the hopping integrals at the polymer/polymer interface when the interface potential barrier and applied electric field strength are constant. In particular, at an intermediate electric field, when the interface hopping integral of the polymer/polymer heterojunction material is increased beyond a critical value, two polarons can combine to become a lattice deformation in one of the two polymer chains, with the electron and the hole bound together, i.e., a self-trapped polaron-exciton. The yield of excitons then increases to a peak value. These results show that interface hopping is of fundamental importance and facilitates the formation of polaron-excitons.展开更多
采用拓展紧束缚Su-Schrieffer-Heeger(SSH)模型,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响.结果发现:对于两条链体系,当链间耦合很小(t⊥≤0.01 e V)时,注入到系...采用拓展紧束缚Su-Schrieffer-Heeger(SSH)模型,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响.结果发现:对于两条链体系,当链间耦合很小(t⊥≤0.01 e V)时,注入到系统中的电子只会在第一条链上诱发产生一个晶格缺陷,形成电子极化子再激发态,这和单链体系是一致,而第二条链仍是二聚化基态.随着链间耦合的增大,第一条链上缺陷的局域度减少而第二条链上的缺陷局域度相应增加,直至两条链上的位形相同;对于多条链(5条链和6条链)体系,当耦合很小(t⊥≤0.05 e V)时,电子极化子再激发态也只会存在于一条链上,当链间耦合较强时,极化子再激发态会在链间层次性地扩展开来,并不会出现多条链位形相同;从两条链的能级图上可以看到随着链间耦合t⊥的增大,体系的带隙不断的增大和电子态密度显示的是完全吻合的,体系的导电性减弱.通过分析两条链体系在t⊥=0 e V和t⊥=0.1 e V的能级态密度,发现链间耦合越强,则中间局域能级的态密度越小,最后没有中间局域态.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11264027 and 11364030)the Project of Prairie Excellent Specialist of Inner Mongolia,Chinathe "Thousand,Hundred and Ten" Talent Training Project Foundation of Inner Mongolia Normal University,China(Grant No.RCPY-2-2012-K-039)
文摘We investigated the properties of polarons in a wurtzite ZnO/MgxZn1-xO quantum well by adopting a modified Lee–Low–Pines variational method, giving the ground state energy, transition energy, and phonon contributions from various optical-phonon modes to the ground state energy as functions of the well width and Mg composition. In our calculations, we considered the effects of confined optical phonon modes, interface-optical phonon modes, and half-space phonon modes, as well as the anisotropy of the electron effective band mass, phonon frequency, and dielectric constant. Our numerical results indicate that the electron–optical phonon interactions importantly affect the polaronic energies in the ZnO/MgxZn1-xO quantum well. The electron–optical phonon interactions decrease the polaron energies. For quantum wells with narrower wells, the interface optical phonon and half-space phonon modes contribute more to the polaronic energies than the confined phonon modes. However, for wider quantum wells, the total contribution to the polaronic energy mainly comes from the confined modes. The contributions of the various phonon modes to the transition energy change differently with increasing well width. The contribution of the half-space phonons decreases slowly as the QW width increases, whereas the contributions of the confined and interface phonons reach a maximum at d ≈ 5.0 nm and then decrease slowly. However,the total contribution of phonon modes to the transition energy is negative and increases gradually with the QW width of d.As the composition x increases, the total contribution of phonons to the ground state energies increases slowly, but the total contributions of phonons to the transition energies decrease gradually. We analyze the physical reasons for these behaviors in detail.
基金Project supported by the Doctoral Program Foundation of Institutions of Higher Education China （Grant No 20040126003） and the Natural Science Foundation of Inner Mongol of China （Grant No 200408020101）.
文摘A 2D electron-longitudinal-acoustic-phonon interaction Hamiltonian is derived and used to calculate the groundstate energy of the acoustic polarons in two dimensions. The numerical results for the ground-state energy of the acoustic polarons in two and three dimensions are obtained. The 3D results agree with those obtained by using the Feynman path-integral approach. It is found that the critical coupling constant of the transition from the quasifree state to the self-trapped state in the 2D case is much smaller than in the 3D case for a given cutoff wave-vector. The theory has been used to judge the possibility of the self-trapping for several real materials. The results indicate that the self-trappings of the electrons in AlN and the holes in AlN and GaN are expected to be observed in 2D systems.
基金supported by the National Natural Science Foundation of China (Grant No. 11074064)the Key Project of the Ministry of Education of China (Grant No. 210021)the Natural Science Fund of Hebei Province of China (Grant No. A2010000357)
文摘The inelastic scattering of oppositely charge polarons in polymer heterojunctions is believed to be of fundamental importance for the light-emitting and transport properties of conjugated polymers. Based on the tight-binding SSH model, and by using a nonadiabatic molecular dynamic method, we investigate the effects of interface hopping on inelastic scattering of oppositely charged polarons in a polymer heterojunction. It is found that the scattering processes of the charge and lattice defect depend sensitively on the hopping integrals at the polymer/polymer interface when the interface potential barrier and applied electric field strength are constant. In particular, at an intermediate electric field, when the interface hopping integral of the polymer/polymer heterojunction material is increased beyond a critical value, two polarons can combine to become a lattice deformation in one of the two polymer chains, with the electron and the hole bound together, i.e., a self-trapped polaron-exciton. The yield of excitons then increases to a peak value. These results show that interface hopping is of fundamental importance and facilitates the formation of polaron-excitons.
文摘采用拓展紧束缚Su-Schrieffer-Heeger(SSH)模型,研究了链间耦合对反式聚乙炔多链体系中电子极化子再激发态的晶格位形、净电荷密度、局域能级波函数和态密度的影响.结果发现:对于两条链体系,当链间耦合很小(t⊥≤0.01 e V)时,注入到系统中的电子只会在第一条链上诱发产生一个晶格缺陷,形成电子极化子再激发态,这和单链体系是一致,而第二条链仍是二聚化基态.随着链间耦合的增大,第一条链上缺陷的局域度减少而第二条链上的缺陷局域度相应增加,直至两条链上的位形相同;对于多条链(5条链和6条链)体系,当耦合很小(t⊥≤0.05 e V)时,电子极化子再激发态也只会存在于一条链上,当链间耦合较强时,极化子再激发态会在链间层次性地扩展开来,并不会出现多条链位形相同;从两条链的能级图上可以看到随着链间耦合t⊥的增大,体系的带隙不断的增大和电子态密度显示的是完全吻合的,体系的导电性减弱.通过分析两条链体系在t⊥=0 e V和t⊥=0.1 e V的能级态密度,发现链间耦合越强,则中间局域能级的态密度越小,最后没有中间局域态.
