1,721,431 research outputs found
Dielectric response of Ta2O5, NbTaO5 and Nb2O5 crystals by first-principles investigations
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Low-strain Si/O superlattices with tunable electronic properties: Ab initio calculations
No full textWe propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si(001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si.sponsorship: This work is supported by AIST-IMEC collaboration project. K.N. wishes to thank T. Ozaki, N. Orita, and S. Ishibashi for fruitful discussions. GDIS [50] was used to generate the atomic arrangements. VESTA [51] was used to illustrate isosurfaces of WFs. (AIST-IMEC collaboration project)status: Publishe
Cation charge anomalies and high-k dielectric behavior in DyScO3: Ab initio density-functional and self-interaction-corrected calculations
No full textInfluence of density on N-H bond stretch vibration in plasma enhanced chemical vapor deposited SiNx:H
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