The transport properties of the Phosphorus and Chlorine doped single layer MoS2 p–n junctions: A first-principles study

• The p–n junctions exhibit obvious diode-like behavior under positive bias.
• When the bias ranges from 0.2 V to 1.3 V, the p–n junctions show good rectification performance.
• The current is related to the coupling of energy bands for both electrodes.
• High rectification ratio is originated from the delocalization effect of the frontier orbits.

We investigate the electronic transport properties of the Phosphorus (P) and Chlorine (Cl) doped single-layer MoS2 p–n junctions with different doping concentration and position by first-principles calculations. The n- and p-type doping of single-layer MoS2 p–n junctions are achieved by substituting doping of sulfur (S) atoms with P atoms and Cl atoms, respectively. The calculation results show that the current increases obviously when the bias is greater than 1.7 V for all models and these p–n junctions exhibit diode-like behavior under positive bias. When the bias ranges from 0.2 V to 1.3 V, the p–n junctions have excellent rectification performance. Only one p–n junction will display negative differential resistance (NDR) effect under the negative bias ranging of −0.5 V to −1.2 V and −1.5 V to −1.7 V. It is expected that our findings may promote the experiment on MoS2 layered material for further exploration of optoelectronic devices.