Abstract
Zinc nitride (Zn3N2) is a promising candidate for optoelectronics applications due to its high electron mobility and high electrical conductivity. It is also thought that Zn3N2 can be used as a starting material to achieve p-type conductivity in ZnO-based oxide homojunctions. In this work, the electronic structure of bulk Zn 3N2 is studied using density-functional theory (DFT) with different approximations to the exchange-correlation functional, ranging from (semi-)local functionals to the quasiparticle G0W0 approach. We predict a bandgap in the range of 0.9-1.2 eV, reconciling the scattered values reported in experiments, and a remarkably low work function (ionisation potential) of 4.2 eV for the (111) surface.
Original language | English |
---|---|
Pages (from-to) | 3306-3311 |
Number of pages | 6 |
Journal | RSC Advances |
Volume | 4 |
Issue number | 7 |
DOIs | |
State | Published - 2014 |