【摘要】 采用密度泛函(B3P86／6-311g**)方法研究了偶极电场作用下β-ZnS发光影响,发现β-ZnS最高占据轨道(KSHOMO)与最低占据轨道(KSLUMO)能隙是1.973 9-1.467 6 eV,而采用HFSCF方法能隙大于7.789 2 eV。适当强度外电场作用下β-ZnS分子的受激发射波长与实验值吻合较好,说明β-ZnS分子具有受激发射的发光特性。更多还原

【Abstract】 The present work devotes to study the effect of photoluminescence for β-ZnS under electric dipole field using density functional theory (DFT). It is interesting to discover that energy gap between the highest occupied KS orbital (KSHOMO) and the lowest unoccupied KS orbital (KSLUMO) is about 1.973 9 -1.4676 eV, however, the energy gap by HFSCF method will be more than 7. 789 2 eV, which is unacceptable. The wavelength of excited emission of β-ZnS of excited states are in good agreement with experiment data under appropriate external electric field, showing that β-ZnS has photoluminescence properties of excited emission.更多还原