Density functional theory study on the modification of silicon nitride surface by fluorine-containing molecules

Gaseous fluorine-containing molecules are crucial for controlled etching in semiconductor industries. This work presents the first-principle density functional theory (DFT) study on the modification of silicon nitride surface by fluorine-containing gases such as HF, CF4, CHF3, CH2F2, and CH3F. The reactions were modeled and simulated by assuming that the silicon nitride surface was exposed to a single fluorine-containing molecule to form...