Abstract

The mechanism of resistive switching in two-dimensional (2D) semiconductor-based memristors is intriguing, and our conventional knowledge of bulk-oxide based memristors does not apply to these devices. Experimental data indicate that the genesis of resistive switching may be intrinsic to the 2D semiconducting active layer, as well as resulting from the movement of electrode atoms. Employing reactive-force field (ReaxFF) molecular dynamics simulations, we introduced the “sulphur atom popping model” [npj 2D Mater. Appl. 5, 33 (2021)] to elucidate the intrinsic nature of non-volatile resistive switching in 2D molybdenum disulfide-based memristors. In this paper we provide additional perspective to this model using density functional theory. We also discuss the limitations of universal machine learning interatomic potentials in reproducing ReaxFF simulation results.

Abstract

The mechanism of resistive switching in two-dimensional (2D) semiconductor-based memristors is intriguing, and our conventional knowledge of bulk-oxide based memristors does not apply to these devices. Experimental data indicate that the genesis of resistive switching may be intrinsic to the 2D semiconducting active layer, as well as resulting from the movement of electrode atoms. Employing reactive-force field (ReaxFF) molecular dynamics simulations, we introduced the “sulphur atom popping model” [npj 2D Mater. Appl. 5, 33 (2021)] to elucidate the intrinsic nature of non-volatile resistive switching in 2D molybdenum disulfide-based memristors. In this paper we provide additional perspective to this model using density functional theory. We also discuss the limitations of universal machine learning interatomic potentials in reproducing ReaxFF simulation results.

Abstract

The mechanism of resistive switching in two-dimensional (2D) semiconductor-based memristors is intriguing, and our conventional knowledge of bulk-oxide based memristors does not apply to these devices. Experimental data indicate that the genesis of resistive switching may be intrinsic to the 2D semiconducting active layer, as well as resulting from the movement of electrode atoms. Employing reactive-force field (ReaxFF) molecular dynamics simulations, we introduced the “sulphur atom popping model” [npj 2D Mater. Appl. 5, 33 (2021)] to elucidate the intrinsic nature of non-volatile resistive switching in 2D molybdenum disulfide-based memristors. In this paper we provide additional perspective to this model using density functional theory. We also discuss the limitations of universal machine learning interatomic potentials in reproducing ReaxFF simulation results.

Abstract

The mechanism of resistive switching in two-dimensional (2D) semiconductor-based memristors is intriguing, and our conventional knowledge of bulk-oxide based memristors does not apply to these devices. Experimental data indicate that the genesis of resistive switching may be intrinsic to the 2D semiconducting active layer, as well as resulting from the movement of electrode atoms. Employing reactive-force field (ReaxFF) molecular dynamics simulations, we introduced the “sulphur atom popping model” [npj 2D Mater. Appl. 5, 33 (2021)] to elucidate the intrinsic nature of non-volatile resistive switching in 2D molybdenum disulfide-based memristors. In this paper we provide additional perspective to this model using density functional theory. We also discuss the limitations of universal machine learning interatomic potentials in reproducing ReaxFF simulation results.