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.