Membrane dipole potential influences a variety of important biological processes involving cell membranes. Because it is quite challenging to directly measure the membrane dipole potential in experiments, molecular dynamics (MD) simulation has emerged as a powerful tool for a reasonable prediction of the dipole potential. Although MD predictions agree well with experiments about the sign of the dipole potential, the magnitude of the dipole potential varies significantly with the force field parameters. It has been shown that the positive dipole potential of phosphatidylcholine (PC) bilayer membranes would be overestimated by a nonpolarizable model owing to the treatment of many-body polarization effects in a mean-field fashion. In this work, we carried out atomistic MD simulations of the diphytanyl PC (ether-DPhPC) and diphytanoyl PC (ester-DPhPC) bilayers and made a comparative study of three different nonpolarizable water models (TIP3P, TIP4P, and TIP5P). Interestingly, we discover that the calculated dipole potential by the TIP5P model shows good agreement with the result obtained using the cryoelectron microscopy experiment, suggesting that a better description of electrostatic interactions in a nonpolarizable water model can effectively ameliorate the overestimation in the calculation of the dipole potential. In addition, our MD results show that the substitution of the ether linkage for the ester linkage of phospholipid bilayers would bring about a change in the orientation of the linkage group with respect to the bilayer normal, leading to the difference in the membrane dipole potential. Surprisingly, although water molecules provide a major contribution to the positive dipole potential, they have a limited impact on the difference of the dipole potential between the ether-DPhPC and ester-DPhPC bilayer membranes.

To develop and design an environmentally friendly, low-cost shortwave infrared (SWIR) photodetector (PD) material and extend the optical response cutoff wavelengths of existing silicon photodetectors beyond 1100 nm, high-performance silicon-compatible Mg2Si/Si PDs are required. First, the structural model of the Mg2Si/Si heterojunction was established using the Silvaco Atlas module. Second, the effects of the doping concentrations of Mg2Si and Si on the photoelectric properties of the Mg2Si/Si heterojunction PD, including the energy band, breakdown voltage, dark current, forward conduction voltage, external quantum efficiency (EQE), responsivity, noise equivalent power (NEP), detectivity, on/off ratio, response time, and recovery time, were simulated. At different doping concentrations, the heterojunction energy band shifted, and a peak barrier appeared at the conduction band of the Mg2Si/Si heterojunction interface. When the doping concentrations of Si and Mg2Si layer were 1017, and 1016 cm−3, respectively, the Mg2Si/Si heterojunction PD could obtain optimal photoelectric properties. Under these conditions, the maximum EQE was 70.68% at 800 nm, the maximum responsivity was 0.51 A/W at 1000 nm, the minimum NEP was 7.07 × 10−11 WHz–1/2 at 1000 nm, the maximum detectivity was 1.4 × 1010 Jones at 1000 nm, and the maximum on/off ratio was 141.45 at 1000 nm. The simulation and optimization result also showed that the Mg2Si/Si heterojunction PD could be used for visible and SWIR photodetection in the wavelength range from 400 to 1500 nm. The results also provide technical support for the future preparation of eco-friendly heterojunction photodetectors.

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