First-Principles Electronic Transport Study of Ti3C2O2 and Ti3C2F2 MXenes for Triacetone Triperoxide Resistive Sensing

XYZ files of studied relaxed configurations: a) Configurations used for Siesta calculations of adsorption energy, DOS, PDOS and CDD. b) Configurations used in TranSiesta transport calculations contain designation transport in the filename.研究中弛豫构型的XYZ文件： a) 用于Siesta计算吸附能、态密度（DOS）、投影态密度（PDOS）及电荷密度差（CDD）的构型。 b) 用于TranSiesta输运计算的构型，其文件名中带有"transport"标识。