Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

2015 ◽  
Vol 17 (45) ◽  
pp. 30417-30423 ◽  
Author(s):  
G. A. Nemnes ◽  
C. Goehry ◽  
T. L. Mitran ◽  
Adela Nicolaev ◽  
L. Ion ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Alignment ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Halide Perovskite

Rutile-TiO2/hybrid halide perovskite CH3NH3PbI3−xClx interfaces are investigated by ab initio density functional theory calculations.

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

2013 ◽  
Vol 117 (40) ◽  
pp. 12189-12201 ◽  
Author(s):  
Christine M. Isborn ◽  
Brendan D. Mar ◽  
Basile F. E. Curchod ◽  
Ivano Tavernelli ◽  
Todd J. Martínez
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Transfer Problem ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Solvated Molecules

scholarly journals Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8364-8368 ◽  
Author(s):  
Lanling Zhao ◽  
Jun Wang ◽  
Zhigang Gai ◽  
Jichao Li ◽  
Jian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dielectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Annealing Effects ◽  
Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

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