ELECTRONIC AND OPTICAL PROPERTIES OF TWO-DIMENSIONAL MoS2, WS2, AND Mo0.5 W0.5S2 FROM FIRST-PRINCIPLES

To explore the variation on p-type-doped two-dimensional GaN, we calculate electronic and optical properties of buckled two-dimensional GaN-doped with p-type doping elements including Be, Mg and Zn atom by using first-principles. The results indicate that doping process of two-dimensional GaN after Be is most easily compared with Mg- and Zn-doped models. Band of doped two-dimensional GaN moves toward high energy end and it becomes a p-type semiconductor from the results of band structure and density of states, which may be caused by orbitals hybridization from dopants. Band gap and work function of doped two-dimensional GaN are both declined, which is beneficial for escape of electrons. Analysis of optical properties shows that they are sensitive and adjustable in doped two-dimensional GaN. Doping of Be, Mg and Zn atoms would have an important effect on optical characteristics of two-dimensional GaN at low-energy region.

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Electronic and optical properties of van der Waals vertical heterostructures based on two-dimensional transition metal dichalcogenides: First-principles calculations

Physics Letters A ◽

10.1016/j.physleta.2019.01.060 ◽

2019 ◽

Vol 383 (13) ◽

pp. 1487-1492 ◽

Cited By ~ 21

Author(s):

Kai Ren ◽

Minglei Sun ◽

Yi Luo ◽

Sake Wang ◽

Yujing Xu ◽

...

Keyword(s):

Optical Properties ◽

Transition Metal ◽

First Principles ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Metal Dichalcogenides

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Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02632a ◽

2021 ◽

Author(s):

Huabing Shu

Keyword(s):

Optical Properties ◽

First Principles ◽

Optoelectronic Properties ◽

The Novel ◽

Two Dimensional ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

The Stability ◽

Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

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Stable sandwich structures of two-dimensional iron borides FeBxalloy: a first-principles calculation

RSC Advances ◽

10.1039/c7ra03153j ◽

2017 ◽

Vol 7 (48) ◽

pp. 30320-30326 ◽

Cited By ~ 3

Author(s):

Shao-Gang Xu ◽

Yu-Jun Zhao ◽

Xiao-Bao Yang ◽

Hu Xu

Keyword(s):

Optical Properties ◽

Band Gap ◽

First Principles ◽

Sandwich Structures ◽

Wide Band ◽

First Principles Calculation ◽

Two Dimensional ◽

Wide Band Gap ◽

Electronic And Optical Properties ◽

Wide Band Gap Semiconductors

Multilayer iron borides FeBx(x= 4, 6, 8, 10) are wide-band-gap semiconductors; the electronic and optical properties of these semiconductors may be modulated by biaxial strains.

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