Antagonism between Spin–Orbit Coupling and Steric Effects Causes Anomalous Band Gap Evolution in the Perovskite Photovoltaic Materials CH3NH3Sn1–xPbxI3

2015 ◽  
Vol 6 (17) ◽  
pp. 3503-3509 ◽  
Author(s):  
Jino Im ◽  
Constantinos C. Stoumpos ◽  
Hosub Jin ◽  
Arthur J. Freeman ◽  
Mercouri G. Kanatzidis
Keyword(s):  
Band Gap ◽  
Orbit Coupling ◽  
Steric Effects ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Photovoltaic Materials ◽  
Perovskite Photovoltaic

Electronic structure and spin-orbit coupling in ternary transition metal chalcogenides Cu2TlX 2 (X=Se, Te)

2021 ◽  
Author(s):  
Na Qin ◽  
Xian Du ◽  
Yangyang Lv ◽  
Lu Kang ◽  
Zhongxu Yin ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Band Gap ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Metal Chalcogenides ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Transition Metal Chalcogenides

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

The influence of spin–orbit coupling on the band gap of Heusler alloys

2004 ◽  
Vol 16 (48) ◽  
pp. S5759-S5762 ◽  
Author(s):  
Ph Mavropoulos ◽  
I Galanakis ◽  
V Popescu ◽  
P H Dederichs
Keyword(s):  
Band Gap ◽  
Heusler Alloys ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

SPIN-ORBIT COUPLING IN GRAPHENE UNDER UNIAXIAL STRAIN: TIGHT-BINDING APPROACH AND FIRST-PRINCIPLES CALCULATIONS

2011 ◽  
Vol 25 (11) ◽  
pp. 823-830 ◽  
Author(s):  
BAIHUA GONG ◽  
XIN-HUI ZHANG ◽  
ER-HU ZHANG ◽  
SHENG-LI ZHANG
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tight Binding ◽  
Uniaxial Strain ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Binding Model ◽  
Tight Binding Approximation

Tuning the spin-orbit coupling (SOC) in graphene is highly desired for its application in spintronics. In this paper, we calculated the band gap induced by SOC in graphene under uniaxial strain from a tight-binding model, and found that the band gap has a monotonic increasing dependence on the strain in the range of -20% to 15%. Our results suggest that strain can be used as a reversible and controllable way to tune the SOC in graphene. First-principles calculations were performed, confirming the results of tight-binding approximation.

Band gap energies for white nanosheets/yellow nanoislands/purple nanorods of CeO2

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59370-59374 ◽  
Author(s):  
Guangdong Zhou ◽  
Yanqing Yao ◽  
Xusheng Zhao ◽  
Xiaoqing Liu ◽  
Bai Sun ◽  
...  
Keyword(s):  
Band Gap ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

The photon band gap energies and spin–orbit coupling states of white nanosheets, purple nanorods and yellow nanoislands of CeO2.

Electronic properties of PbX3CH3NH3(X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications

2015 ◽  
Vol 17 (3) ◽  
pp. 2199-2209 ◽  
Author(s):  
Sigismund Teunis Alexander George Melissen ◽  
Frédéric Labat ◽  
Philippe Sautet ◽  
Tangui Le Bahers
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interfacial Charge Transfer ◽  
Photovoltaic Materials ◽  
Interfacial Charge ◽  
Photocatalytic Applications ◽  
Transfer Mechanisms

Applying DFT (HSE + spin orbit coupling) computed properties to five perovskites in the PbX3CH3NH3(X = I, Br, Cl) family of photovoltaic materials reveals that they can exhibit several interfacial charge transfer mechanisms.

Serendipity of a topological nontrivial band gap in the 2D borophene subunit lattice with broken mirror symmetry

2019 ◽  
Vol 21 (40) ◽  
pp. 22526-22530
Author(s):  
Aizhu Wang ◽  
Lei Shen ◽  
Mingwen Zhao ◽  
Xiaoming Zhang ◽  
Tao He ◽  
...  
Keyword(s):  
Band Gap ◽  
Mirror Symmetry ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit

Spin–orbit coupling can open a global band gap in the WB4 lattice, giving rise to a topologically nontrivial phase.

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