Band offsets at the Ge/GeO2 interface through hybrid density functionals
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Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...
In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and carry out comparisons with the performance of their global counterparts. We obs ...
Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...
Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...
The band alignment and the chemical bonding at the beta -Ga2O3/AlN and beta -Ga2O3/GaN interfaces are studied through hybrid functional calculations. We construct realistic slab models with III-O (III = Al, Ga) bonds dominating the chemical bonding at both ...
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densi ...
We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic structure methods. This interface is experimentally well studied and serves as an ideal test case to examine the accuracy of theoretical schemes. We use both ...
Objective.Body-Machine Interfaces (BoMIs) establish a way to operate a variety of devices, allowing their users to extend the limits of their motor abilities by exploiting the redundancy of muscles and motions that remain available after spinal cord injury ...
Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...
Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science.
Despite this success, hybrid functionals have the drawback of containing undetermined parameters.
To overc ...