Two-dimensional (2D) organic–inorganic hybrid iodide perovskites have recently been proposed as stable alternatives to their three-dimensional (3D) counterparts for various promising applications, including photovoltaics (PV), light-emitting diodes (LEDs), and spintronics.
Using first-principles calculations, Haibo demonstrates that the equilibrium concentrations of point defects in 2D perovskites, are significantly lower than in comparable 3D perovskites. This difference arises because bonding disruptions caused by defects are more damaging in 2D structures than in 3D networks, making defect formation energetically more expensive. The stability of 2D tin iodide perovskites can be further improved by alloying with lead.
However, if point defects do form in significant concentrations due to nonequilibrium growth conditions, for instance, these defects could impair the optoelectronic performance of 2D perovskites by introducing deep traps. This fundamental understanding provides a guideline for manipulating defects, enabling researchers to fully exploit the associated optoelectronic phenomena.
The work is recently publsihed at ACS Energy Letter.
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