Optoelectronic properties of KDP by first principle calculations

The optoelectronic properties of KDP (KH 2 PO 4 ), in orthorhombic and tetragonal phases, have been investigated by generalized gradient approximation (GGA) and mBJ‐GGA within density functional theory. The calculated fundamental indirect band gaps for orthorhombic and tetragonal KDPs are 2.83 and 4.35 eV, respectively. The calculated effective mass of electron, in this compound, is very close to the effective mass of carriers in a bilayer...