Computational Investigation on Cr-Doped ScCO MXene under Strain for Electronic Properties, Quantum Capacitance, and Photocatalytic Activity.

ScCO MXene has potential applications in energy storage and optoelectronics due to its superior structure and excellent properties. The electronic properties, quantum capacitance, and photocatalytic activity of Cr-doped ScCO under strain are studied by the density functional theory. Cr doping makes the system produce magnetism.

Regulating the electronic properties, quantum capacitance and photocatalytic activity of ScCO based on Y doping and strain.

The doping of transition metals can effectively modulate the electronic structures and enhance the photocatalytic activity of MXenes. The electronic and photocatalytic properties, as well as the quantum capacitance of ScCO-Y under biaxial strain, were studied by density functional theory. ScCO-Y is a direct semiconductor and keeps its semiconductor character under strain.

First-Principles Calculations of the Phonon, Elastic, and Thermoelectric Properties of a TiCO Monolayer.

The phonon, elastic, and thermoelectric properties of TiCO are investigated by first-principles calculations. The dynamic and mechanical stabilities of TiCO are confirmed. The TiCO monolayer exhibits strong acoustic-optical coupling with the lowest optical frequency of 122.

First-principles insights into the CN monolayer as a highly efficient sensor and scavenger for the detection of selective volatile organic compounds.

The design of new gas sensors and scavengers of volatile organic compounds (VOCs) is desirable for VOC enriching, separation and utilization. Herein, first-principles methods were performed to investigate the potential of CN monolayers as highly efficient sensors and scavengers for selective VOCs (toluene, benzene, vinyl chloride, ethane, methanal, acetone, ethanol, and acetaldehyde). The physisorption of toluene, benzene, acetone, ethanol, acetaldehyde, and methanal has relatively high adsorption strength and can significantly tune the electronic properties and work function () of the CN, indicating that the CN monolayer is highly sensitive and selective to these VOC gases.

External Electric Field-Induced the Modulation of the Band Gap and Quantum Capacitance of F-Functionalized Two-Dimensional ScC.

The modulation of electronic properties and quantum capacitance of ScCF under a perpendicular external E-field was investigated using density functional calculations for the potential application of nanoelectronics and nanophotonics. ScCF has an indirect band gap of 0.959 eV without an E-field.

A predicted orthogonal semimetallic carbon with negative thermal expansion and compressibility.

Carbon has many allotropes possessing unique properties. In this work, we predicted an orthogonal carbon crystal, named ort-C24, with dynamic, mechanical and thermodynamic stability. Studies indicate that it is a topological semimetal having both nodal rings and nodal lines in its Brillouin zone.

Pressure-Induced Modulation of Electronic and Optical Properties of Surface O-Functionalized TiC MXene.

Functionalized MXenes have gained increasing interest in the fields of thermoelectric materials, hydrogen storage, and so forth. In this work, pressure-induced band modulation and optical properties of the TiCO monolayer are investigated by using density functional theory with the hybrid (HSE06) functional. The calculation reveals that TiCO MXenes under pressure are stable because of the positive .

Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized TiC MXene.

Functionalized MXenes have wide applications in the fields of gas sensors, thermoelectric materials, and hydrogen storage. Strain-induced band engineering and the work function (WF) of TiCO MXene are investigated theoretically. The calculations reveal that TiCO MXenes are stable because of the negative , and all the strains considered are within the elastic limit.

Two-Dimensional Tetragonal GaN as Potential Molecule Sensors for NO and NO Detection: A First-Principle Study.

Properties of gas molecules (NO, NH, and NO) adsorbed on two-dimensional GaN with a tetragonal structure (T-GaN) are studied using first-principles methods. Adsorption energy, adsorption distance, Hirshfeld charge, electronic properties, electric conductivity, and recovery time are calculated. It is found that these three molecules are all chemisorbed on the T-GaN with reasonable adsorption energies and apparent charge transfer.

First-principles study of the electronic and optical properties of a new metallic MoAlB.

The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides.

Theoretical investigation on vibrational spectra, first order hyperpolarizability and NBO analysis of 4-Phenylpyridinium hydrogen squarate.

The vibrational frequencies of 4-Phenylpyridinium hydrogen squarate (4PHS) in the ground state have been investigated by using B3LYP/6-311++G(d,p) level. The analysis of molecular structure, natural bond orbitals and frontier molecular orbitals was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program.

Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule.

The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method (B3LYP) with B3LYP/6-311++G(d,p) basis set. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program.

First-principles study of high-pressure behavior of solid beta-HMX.

A first-principles plane-wave method with an ultrasoft pseudopotential scheme in the framework of the generalized gradient approximation (GGA) was used to calculate the lattice parameters, bulk modulus and its pressure derivative, energy band structures, density of states, phonon density of states, thermodynamic properties, and absorption spectra of solid beta-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX). The current study is focused on the thermodynamics and electronic properties that were not reported previously. The bulk modulus and its pressure derivative are also consistent with experimental data and other theoretical results.