The Banding Structure, Conductivity and Explosion of KN₃ and T1N₃

The crystal banding structure of KN₃ and T1N₃ have been firstly calculated by using EHCO method. The results show that KN₃ has larger band gap （E_g≈4. 75eV） and smaller band width （BW = 0. 00-0. 10 eV） compare with TlN₃（E_g=l. 55-2. 42eV, BW = 0. 29 - 0. 37eV）. Therefor, it can be theoretically predicted that T1N₃ has larger conductivity that KN₃. Comparing the energy level difference and electronic transition between the frontier CO’s, it is shown that T1N₃ is more sensititve than KN₃. The relationship between conductivity and explosion of alkali metal azides and heavy metal azides has been firstly elucidated form electronic level.