Display omitted •Molecular simulations of anion formation energy and lithium binding energy are performed.•Correlation between molecular calculation and experimental results are explored.•Efficient device performances are realized by using new electron injection lithium complexes. We report new electron injection lithium complexes, lithium 2-(2-pyridyl)-3-pyridinolate (LIPPy) and lithium 4-phenyl-2-(2-pyridyl)phenolate (LIPPP) for low driving voltage and better stability of organic light emitting diodes (OLEDs). These materials were designed with the help of molecular simulation of anion formation energy and lithium binding energy calculations. Small anion formation energy and low binding energy of lithium complexes show good correlation with expected experimental driving voltage of the OLEDs. Fabricated OLEDs with these new lithium complexes exhibit lower driving voltage, higher power efficiency and longer lifetime as compare to the widely used and commercially available lithium 8-quinolate (Liq) and lithium 2-(2-pyridyl)phenolate (LIPP).