CH 3 NH 3 PbX 3 (X = I, Br) encapsulated in silicon carbide/carbon nanotube as advanced diodes.

We employ first-principles density functional theory (DFT) calculations to study CH3 NH3 PbX3 (X = I, Br) and its encapsulation into the silicon carbide nanotube and carbon nanotube (CNT). Our results indicate that these devices show diode behaviors which act on negative bias voltage but do not work under positive voltage. When they are encapsulated into SiC nanotube and CNT, their electronic properties would be changed, especially, electric currents mainly exist at positive bias region. Corresponding transmission spectra and density of states are provided to interpret the transport mechanism of the CH3 NH3 PbX3 (X = I, Br) as a diode. These findings open a new door to microelectronics and integrated circuit components, providing theoretical foundation for innovation of the new generation of electronic materials.