Origination of the direct-indirect band gap transition in strained wurtzite and zinc-blende GaAs nanowires: A first principles study

2013 ◽  
Vol 87 (11) ◽  
Author(s):  
Xihong Peng ◽  
Andrew Copple
Keyword(s):  
Band Gap ◽  
First Principles ◽  
First Principles Study ◽  
Zinc Blende ◽  
Gaas Nanowires ◽  
Indirect Band Gap

scholarly journals Electronic and magnetic properties of SnSe monolayers doped by Ga, In, As, and Sb: a first-principles study

2016 ◽  
Vol 18 (11) ◽  
pp. 8158-8164 ◽  
Author(s):  
Qingxia Wang ◽  
Weiyang Yu ◽  
Xiaonan Fu ◽  
Chong Qiao ◽  
Congxin Xia ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Room Temperature ◽  
Two Dimensional ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Indirect Band Gap

A SnSe monolayer with an orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature.

Doping of rhenium disulfide monolayers: a systematic first principles study

2014 ◽  
Vol 16 (31) ◽  
pp. 16771-16779 ◽  
Author(s):  
Deniz Çakır ◽  
Hasan Sahin ◽  
François M. Peeters
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
The Other ◽  
First Principles Study ◽  
Metal Dichalcogenides ◽  
Indirect Band Gap

The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides.

scholarly journals Defects and Dopants in Zinc Blende Aluminum Arsenide: A First-Principles Study

2021 ◽  
Author(s):  
Jiangming Cao ◽  
Menglin Huang ◽  
Dingrong Liu ◽  
Zenghua Cai ◽  
Yu-Ning Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Aluminum Arsenide ◽  
First Principles Study ◽  
Zinc Blende

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Transition from indirect to direct band gap in SiC monolayer by chemical functionalization: A first principles study

2020 ◽  
Vol 137 ◽  
pp. 106320 ◽  
Author(s):  
D.M. Hoat ◽  
Mosayeb Naseri ◽  
Nguyen N. Hieu ◽  
R. Ponce-Pérez ◽  
J.F. Rivas-Silva ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Chemical Functionalization ◽  
Direct Band Gap ◽  
First Principles Study ◽  
Direct Band

Band gap engineering of FeS2 under biaxial strain: a first principles study

2014 ◽  
Vol 16 (44) ◽  
pp. 24466-24472 ◽  
Author(s):  
Pin Xiao ◽  
Xiao-Li Fan ◽  
Li-Min Liu ◽  
Woon-Ming Lau
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tensile Strain ◽  
Biaxial Strain ◽  
Band Gap Engineering ◽  
First Principles Study ◽  
Maximum Value

The band gap increases with increasing tensile strain to its maximum value at 6% strain and then decreases.

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