Colloquium: Topological band theory
The first-principles band theory paradigm has been a key player not only in the process of
discovering new classes of topologically interesting materials, but also for identifying salient …
discovering new classes of topologically interesting materials, but also for identifying salient …
van der Waals forces in density functional theory: a review of the vdW-DF method
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …
Efficient full spectrum responsive photocatalytic NO conversion at Bi2Ti2O7: Co-effect of plasmonic Bi and oxygen vacancies
Developing full-spectrum responsive and efficient photocatalysts is still an important
challenge in the field of photocatalytic treatment of trace environmental pollutants. Herein …
challenge in the field of photocatalytic treatment of trace environmental pollutants. Herein …
Photonics and optoelectronics of two-dimensional materials beyond graphene
Apart from conventional materials, the study of two-dimensional (2D) materials has emerged
as a significant field of study for a variety of applications. Graphene-like 2D materials are …
as a significant field of study for a variety of applications. Graphene-like 2D materials are …
Resolution of the band gap prediction problem for materials design
JM Crowley, J Tahir-Kheli… - The journal of physical …, 2016 - ACS Publications
An important property with any new material is the band gap. Standard density functional
theory methods grossly underestimate band gaps. This is known as the band gap problem …
theory methods grossly underestimate band gaps. This is known as the band gap problem …
Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
Band degeneracy is effective in optimizing the power factors of thermoelectric (TE) materials
by enhancing the Seebeck coefficients. In this study, we demonstrate this effect in model …
by enhancing the Seebeck coefficients. In this study, we demonstrate this effect in model …
Complex Band Structures and Lattice Dynamics of Bi2Te3‐Based Compounds and Solid Solutions
Bi2Te3‐based compounds and derivatives are milestone materials in the fields of
thermoelectrics (TEs) and topological insulators (TIs). They have highly complex band …
thermoelectrics (TEs) and topological insulators (TIs). They have highly complex band …
Hinge-like structure induced unusual properties of black phosphorus and new strategies to improve the thermoelectric performance
We systematically investigated the geometric, electronic and thermoelectric (TE) properties
of bulk black phosphorus (BP) under strain. The hinge-like structure of BP brings unusual …
of bulk black phosphorus (BP) under strain. The hinge-like structure of BP brings unusual …
Two dimensional bismuth-based layered materials for energy-related applications
Owing to unique structures and properties, 2D layered materials have exhibited great
potentials for energy-related applications. Among these, 2D Bi-based layered materials …
potentials for energy-related applications. Among these, 2D Bi-based layered materials …
Cu Intercalation and Br Doping to Thermoelectric SnSe2 Lead to Ultrahigh Electron Mobility and Temperature‐Independent Power Factor
Due to its single conduction band nature, it is highly challenging to enhance the power factor
of SnSe2 by band convergence. Here, it is reported that simultaneous Cu intercalation and …
of SnSe2 by band convergence. Here, it is reported that simultaneous Cu intercalation and …