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Self-consistent procedure including envelope function normalization for full-zone Schr?dinger-Poisson problems with transmitting boundary conditions
摘要： In the quantum mechanical simulation of exploratory semiconductor devices, continuum methods based on a k·p/envelope function model have the potential to significantly reduce the computational burden compared to prevalent atomistic methods. However, full-zone k·p/envelope function simulation approaches are scarce and existing implementations are not self-consistent with the calculation of the electrostatic potential due to the lack of a stable procedure and a proper normalization of the multi-band envelope functions. Here, we therefore present a self-consistent procedure based on a full-zone spectral k·p/envelope function band structure model. First, we develop a proper normalization for the multi-band envelope functions in the presence of transmitting boundary conditions. This enables the calculation of the free carrier densities. Next, we construct a procedure to obtain self-consistency of the carrier densities with the electrostatic potential. This procedure is stabilized with an adaptive scheme that relies on the solution of Poisson’s equation in the Gummel form, combined with successive underrelaxation. Finally, we apply our procedure to homostructure In0.53Ga0.47As tunnel field-effect transistors (TFETs) and staggered heterostructure GaAs0.5Sb0.5/In0.53Ga0.47As TFETs and show the importance of self-consistency on the device predictions for scaled dimensions.
关键词： electrostatic potential,k·p/envelope function model,semiconductor devices,self-consistent procedure,tunnel field-effect transistors,quantum mechanical simulation
更新于2025-09-10 09:29:36
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Enhanced etching of tin-doped indium oxide due to surface modification by hydrogen ion injection
摘要： It is known that the etching yield (i.e., sputtering yield) of tin-doped indium oxide (ITO) by hydrocarbon ions (CHx+) is higher than its corresponding physical sputtering yield [H. Li et al., J. Vac. Sci. Technol. A 33, 060606 (2015)]. In this study, the effects of hydrogen in the incident hydrocarbon ion beam on the etching yield of ITO have been examined experimentally and theoretically with the use of a mass-selected ion beam system and by first-principles quantum mechanical (QM) simulation. As in the case of ZnO [H. Li et al., J. Vac. Sci. Technol. A 35, 05C303 (2017)], mass-selected ion beam experiments have shown that the physical sputtering yield of ITO by chemically inert Ne ions increases after a pretreatment of the ITO film by energetic hydrogen ion injection. First-principles QM simulation of the interaction of In2O3 with hydrogen atoms shows that hydrogen atoms embedded in In2O3 readily form hydroxyl (OH) groups and weaken or break In–O bonds around the hydrogen atoms, making the In2O3 film less resistant to physical sputtering. This is consistent with experimental observation of the enhanced etching yields of ITO by CHx+ ions, considering the fact that hydrogen atoms of the incident CHx+ ions are embedded into ITO during the etching process.
关键词： quantum mechanical simulation,sputtering yield,tin-doped indium oxide,hydrogen ion injection,physical sputtering,ITO,etching yield,In2O3,hydrocarbon ions,hydroxyl groups
更新于2025-09-04 15:30:14