Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userStability of wurtzite semi-polar surfaces: algorithms and practices
59
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
A complete knowledge of absolute surface energies with any arbitrary crystal orientation is important for the improvements of semiconductor devices because it determines the equilibrium and nonequilibrium crystal shapes of thin films and nanostructures. It is also crucial in the control of thin film crystal growth and surface effect studies in broad research fields. However, obtaining accurate absolute formation energies is still a huge challenge for the semi-polar surfaces of compound semiconductors. It mainly results from the asymmetry nature of crystal structures and the complicated step morphologies and related reconstructions of these surface configurations. Here we propose a general approach to calculate the absolute formation energies of wurtzite semi-polar surfaces by first-principles calculations, taking GaN as an example. We mainly focused on two commonly seen sets of semi-polar surfaces: a-family (11-2X) and m-family (10-1X). For all the semi-polar surfaces that we have calculated in this paper, the self-consistent accuracy is within 1.5 meV/{AA}^2. Our work fills the last technical gap to fully investigate and understand the shape and morphology of compound semiconductors.
rate research
Read More
Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite $KTaO_{3}$. Their properties vary greatly with the number of ALs ($n_{AL}$) and the stoichiometric ratio. In the few-AL limit ($n_{AL}leqslant 14$), the even AL (EL) systems with chemical formula $(KTaO_{3})_{n}$ are semiconductors, while the odd AL (OL) systems with formula ($K_{n+1}Ta_{n}O_{3n+1}$ or $K_{n}Ta_{n+1}O_{3n+2}$) are half-metal except for the unique $KTa_{2}O_{5}$ case which is a semiconductor due to the large Peierls distortions. After reaching certain critical thickness ($n_{AL}>14$), the EL systems show ferromagnetic surface states, while ferromagnetism disappears in the OL systems. These predictions from fundamental complexity of polar perovskite when approaching the two-dimensional (2D) limit may be helpful for interpreting experimental observations later.
Interatomic potential models based on machine learning (ML) are rapidly developing as tools for materials simulations. However, because of their flexibility, they require large fitting databases that are normally created with substantial manual selection and tuning of reference configurations. Here, we show that ML potentials can be built in a largely automated fashion, exploring and fitting potential-energy surfaces from the beginning (de novo) within one and the same protocol. The key enabling step is the use of a configuration-averaged kernel metric that allows one to select the few most relevant structures at each step. The resulting potentials are accurate and robust for the wide range of configurations that occur during structure searching, despite only requiring a relatively small number of single-point DFT calculations on small unit cells. We apply the method to materials with diverse chemical nature and coordination environments, marking a milestone toward the more routine application of ML potentials in physics, chemistry, and materials science.
The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, we study the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). We were able to perform large-scale first principles simulations and capture effects of different surface reconstructions by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, we implemented a bulk unfolding scheme by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, we find a good agreement between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. Our combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, e.g., topological qubits utilizing the Majorana zero modes.
We report atomic scale studies of the effect of applied strain and hydrogen environment on the reconstructions of the (105) Si and Ge surfaces. Surface energy calculations for monohydride-terminated (001) and (105) reconstructions reveal that the recently established single-height rebonded model is unstable not only with respect to (001), but also in comparison to other monohydride (105) structures. This finding persists for both Si and Ge, for applied biaxial strains from -4% to 4%, and for nearly the entire relevant domain of the chemical potential of hydrogen, thus providing an explanation for the recently observed H-induced destabilization of the Ge(105) surface.
Orientation-dependent reactivity and band-bending are evidenced upon Ti deposition (1-10 AA) on the polar ZnO(0001)-Zn and ZnO(000$bar{1}$)-O surfaces. At the onset of the Ti deposition, a downward band-bending was observed on ZnO(000$bar{1}$)-O while no change occurred on ZnO(0001)-Zn. Combining this with the photoemission analysis of the Ti 2p core level and Zn L$_3$(L$_2$)M$_{45}$M$_{45}$ Auger transition, it is established that the Ti/ZnO reaction is of the form Ti + 2 ZnO $rightarrow$ TiO$_2$ + 2 Zn on ZnO(0001)-Zn and Ti + y ZnO $rightarrow$ TiZn$_x$O$_y$ + (y-x) Zn on ZnO(000$bar{1}$)-O. Consistently, upon annealing thicker Ti adlayers, the metallic zinc is removed to leave ZnO(0001)-Zn surfaces covered with TiO$_2$-like phase and ZnO(000$bar{1}$)-O surfaces covered with a defined (Ti, Zn, O) compound. Finally, a difference in the activation temperature between the O-terminated (500 K) and Zn-terminated (700 K) surfaces is observed, which is tentatively explained by different electric fields in the space charge layer at ZnO surfaces.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
