Table 3 Adsorption energy of X-FPEA2PbI4 (X = p, m, and o).

From: 2D Ruddlesden–Popper X-FPEA2PbI4 perovskites for highly stable PeLED with improved opto-electro-mechanical properties

2D perovskite materials

E (L2BX4 + H2O) (eV)

E (L2BX4) (eV)

E (H2O) (eV)

Eads (eV)

p-FPEA2PbI4

− 15707.838

− 15238.847

− 468.804

− 0.187

m-FPEA2PbI4

− 15707.726

− 15238.715

 

− 0.207

o-FPEA2PbI4

− 15707.591

− 15238.574

 

− 0.213

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