Structural stress and extra optical adsorption induced by the intrinsic cation defects in KDP and ADP crystals: A theoretical study

The intrinsic point defects are regarded as one of the dominant factors that induce the initial structural breakdown under laser irradiation and reduce the laser damage thresholds of potassium dihydrogen phosphate (KDP) and its analog ammonium dihydrogen phosphate (ADP) crystals. In this work, we theoretically investigated the structural stress and extra optical adsorption induced by the cation defects (Hi, VP, VK, VN) in both crystals. VP5- is identified as one of the main defects that contribute to the reduced laser damage threshold of KDP. It could collapse the PO43- skeleton structure of KDP and introduce extra optical absorption at 310–620 nm. The relative higher laser damage threshold of ADP attributes to the difficulties to form VP defects in the crystal. The dominant cation defects Hi+ and VN3+ in ADP cause less local stress than VP5- in KDP, and do not introduce any defect states and extra optical absorption that may reduce the optical damage threshold. These calculation results agree well with the experiments. It is therefore suggestive to control the VP concentration during the KDP crystal growth and treatment to effectively enhance its resistance to the laser irradiation.