The n-type and p-type conductivity mechanisms of bulk BiOCl photocatalyst from hybrid density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02794h ◽

2021 ◽

Author(s):

Bo Kong ◽

Tixian Zeng ◽

Wentao Wang

Keyword(s):

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Growth Conditions ◽

Hybrid Density Functional Theory ◽

First Principles Calculations ◽

Functional Theory ◽

Type Conductivity ◽

P Type ◽

Hybrid Density Functional

Abstract: In this work, the n-type and p-type conductivity mechanisms of bulk BiOCl are systematically investigated using first-principles calculations. Under the O-rich growth conditions, BiOCl presents the intrinsic p-type conductivity,...

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Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c6cp06785a ◽

2017 ◽

Vol 19 (5) ◽

pp. 3679-3687 ◽

Cited By ~ 10

Author(s):

Tao Yang ◽

Masahiro Ehara

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

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Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02648g ◽

2019 ◽

Vol 21 (34) ◽

pp. 18612-18621 ◽

Cited By ~ 34

Author(s):

M. Idrees ◽

H. U. Din ◽

R. Ali ◽

G. Rehman ◽

T. Hussain ◽

...

Keyword(s):

Density Functional Theory ◽

Solar Cell ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Van Der Waals Heterostructures ◽

Functional Theory ◽

Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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Improving the heterointerface in hybrid organic–inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations

Journal of Computational Chemistry ◽

10.1002/jcc.26215 ◽

2020 ◽

Vol 41 (19) ◽

pp. 1740-1747

Author(s):

Jun Su ◽

Tao Zhu ◽

Thierry Pauporté ◽

Ilaria Ciofini ◽

Frédéric Labat

Keyword(s):

Density Functional Theory ◽

Solar Cells ◽

Density Functional ◽

Surface Engineering ◽

Perovskite Solar Cells ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Inorganic Perovskite ◽

Hybrid Density Functional

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Unexpected superhard phases of niobium triborides: first-principles calculations

RSC Advances ◽

10.1039/c6ra05162f ◽

2016 ◽

Vol 6 (54) ◽

pp. 49214-49220 ◽

Cited By ~ 3

Author(s):

Xiaofeng Li ◽

Junyi Du

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

High Pressures ◽

Density Functional Theory Calculations ◽

Search Method ◽

First Principles Calculations ◽

Functional Theory ◽

Swarm Optimization ◽

Structure Search

Using an unbiased structure search method based on particle-swarm optimization algorithms in combination with density functional theory calculations, we investigate the phase stability and electronic properties of NbB3 under high pressures.

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Thermoelectric Properties of p-Type Cu2O, CuO, and NiO from Hybrid Density Functional Theory

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b04281 ◽

2018 ◽

Vol 122 (27) ◽

pp. 15180-15189 ◽

Cited By ~ 11

Author(s):

Jarno Linnera ◽

Giuseppe Sansone ◽

Lorenzo Maschio ◽

Antti J. Karttunen

Keyword(s):

Density Functional Theory ◽

Thermoelectric Properties ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

P Type ◽

Hybrid Density Functional

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Composition-Dependent Basics of Smart Heusler Materials from First- Principles Calculations

Materials Science Forum ◽

10.4028/www.scientific.net/msf.684.1 ◽

2011 ◽

Vol 684 ◽

pp. 1-29 ◽

Cited By ~ 27

Author(s):

Peter Entel ◽

Antje Dannenberg ◽

Mario Siewert ◽

Heike C. Herper ◽

Markus E. Gruner ◽

...

Keyword(s):

Shape Memory ◽

First Principles ◽

Density Functional ◽

Elevated Temperatures ◽

Heusler Alloys ◽

Density Functional Theory Calculations ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Functional Theory ◽

Magnetic Shape Memory Alloy

The structural and magnetic order are the decisive elements which vastly determine the properties of smart ternary intermetallics such as X2YZ Heusler alloys. Here, X and Y are transition metal elements and Z is an element from the III-V group. In order to give a precise prescription of the possibilities to optimize the magnetic shape memory and magnetocaloric effects of these alloys, we use density functional theory calculations. In particular, we outline how one may find new intermetallics which show higher Curie and martensite transformation temperatures when compared with the prototypical magnetic shape-memory alloy Ni2MnGa. Higher operation temperatures are needed for technological applications at elevated temperatures.

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Native point defects in CuIn1−xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02870h ◽

2014 ◽

Vol 16 (40) ◽

pp. 22299-22308 ◽

Cited By ~ 30

Author(s):

J. Bekaert ◽

R. Saniz ◽

B. Partoens ◽

D. Lamoen

Keyword(s):

Charge Carrier ◽

Point Defects ◽

First Principles ◽

Density Functional Calculations ◽

Density Functional ◽

First Principles Calculations ◽

Photoluminescence Spectra ◽

Type Conductivity ◽

Native Point Defects ◽

Hybrid Density Functional

Starting from first-principles calculations, many experimental observations such as photoluminescence spectra, charge carrier densities and freeze-out can be explained.

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