Abstract
Many experiments on LiInSe2 (LISe), a technologically important nonlinear optical crystal, suggest that nonstoichiometric defects play an important role in changing the crystal color and the crystal’s optical applications in infrared and/or near-visible regions. The exact defect species and structures remain unverified by either experiment or theory however. Thereby, density functional theory within the (semi)local and hybrid exchange-correlation functional is employed to determine the dominant intrinsic point defects in LISe under various environments. It is found that the isolated point defects In antisite InLi2+ and Li vacancy VLi– are dominant in a Li-deficient environment, while the Li interstitial Lii+ turns out to be energetically preferable in a Li-sufficient condition. Interstitial Ini3+ is regarded as an intermediate state to form InLi2+ (Ini3+ + VLi– → InLi2+) if there is a Li deficiency. In all possible charge-compensated defect complexes as well as Frenkel and Schottky defects, InLi2+ + 2VLi–...
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call