Research paperComputational DFTComputational AimdPhonon CalculationBand StructureTheoreticalTheoretical insights into the structural, electronic and thermoelectric properties of the inorganic biphenylene monolayerAjay Kumar, Parbati Senapati, Prakash ParidaPhysical Chemistry Chemical Physics·2023·10.1039/d3cp03088a·arXiv:2304.00868AbstractUsing first-principles methods, the paper studies an inorganic biphenylene monolayer (I-BPN), compares it with biphenylene carbon monolayer (BPN), and evaluates structural, electronic, mechanical, vibrational, adsorption, and thermoelectric properties. I-BPN is reported as dynamically and mechanically stable, semiconducting with an indirect band gap of 1.88 eV, anisotropic in transport, and thermoelectrically promising with a peak ZT of about unity and a reduced total ZT when lattice thermal conductivity is included.Read more
Pristine I-BPN monolayer unit cell/supercell studied with DFT, phonons, AIMD, band structure, and thermoelectric transport.2 characterizations16 properties3 figuresSimulated Supercell DftB₃N₃Studied MaterialExpand
Pristine BPN monolayer used for comparison in DFT, phonon, and mechanical calculations.2 characterizations8 properties3 figuresSimulated Supercell DftC₆Studied MaterialExpand
O₂-adsorbed I-BPN monolayer configurations examined for chemical stability and adsorption behavior.2 propertiesSimulated Supercell DftB₃N₃Studied MaterialO₂Reactant SpeciesExpand
Research paperComputational DFTComputational AimdPhonon CalculationBand StructureTheoreticalTheoretical insights into the structural, electronic and thermoelectric properties of the inorganic biphenylene monolayerAjay Kumar, Parbati Senapati, Prakash ParidaPhysical Chemistry Chemical Physics·2023·10.1039/d3cp03088a·arXiv:2304.00868AbstractUsing first-principles methods, the paper studies an inorganic biphenylene monolayer (I-BPN), compares it with biphenylene carbon monolayer (BPN), and evaluates structural, electronic, mechanical, vibrational, adsorption, and thermoelectric properties. I-BPN is reported as dynamically and mechanically stable, semiconducting with an indirect band gap of 1.88 eV, anisotropic in transport, and thermoelectrically promising with a peak ZT of about unity and a reduced total ZT when lattice thermal conductivity is included.Read more
Pristine I-BPN monolayer unit cell/supercell studied with DFT, phonons, AIMD, band structure, and thermoelectric transport.2 characterizations16 properties3 figuresSimulated Supercell DftB₃N₃Studied MaterialExpand
Pristine BPN monolayer used for comparison in DFT, phonon, and mechanical calculations.2 characterizations8 properties3 figuresSimulated Supercell DftC₆Studied MaterialExpand
O₂-adsorbed I-BPN monolayer configurations examined for chemical stability and adsorption behavior.2 propertiesSimulated Supercell DftB₃N₃Studied MaterialO₂Reactant SpeciesExpand
Research paperComputational DFTComputational AimdPhonon CalculationBand StructureTheoreticalTheoretical insights into the structural, electronic and thermoelectric properties of the inorganic biphenylene monolayerAjay Kumar, Parbati Senapati, Prakash ParidaPhysical Chemistry Chemical Physics·2023·10.1039/d3cp03088a·arXiv:2304.00868AbstractUsing first-principles methods, the paper studies an inorganic biphenylene monolayer (I-BPN), compares it with biphenylene carbon monolayer (BPN), and evaluates structural, electronic, mechanical, vibrational, adsorption, and thermoelectric properties. I-BPN is reported as dynamically and mechanically stable, semiconducting with an indirect band gap of 1.88 eV, anisotropic in transport, and thermoelectrically promising with a peak ZT of about unity and a reduced total ZT when lattice thermal conductivity is included.Read more
Pristine I-BPN monolayer unit cell/supercell studied with DFT, phonons, AIMD, band structure, and thermoelectric transport.2 characterizations16 properties3 figuresSimulated Supercell DftB₃N₃Studied MaterialExpand
Pristine BPN monolayer used for comparison in DFT, phonon, and mechanical calculations.2 characterizations8 properties3 figuresSimulated Supercell DftC₆Studied MaterialExpand
O₂-adsorbed I-BPN monolayer configurations examined for chemical stability and adsorption behavior.2 propertiesSimulated Supercell DftB₃N₃Studied MaterialO₂Reactant SpeciesExpand
Research paperComputational DFTComputational AimdPhonon CalculationBand StructureTheoreticalTheoretical insights into the structural, electronic and thermoelectric properties of the inorganic biphenylene monolayerAjay Kumar, Parbati Senapati, Prakash ParidaPhysical Chemistry Chemical Physics·2023·10.1039/d3cp03088a·arXiv:2304.00868AbstractUsing first-principles methods, the paper studies an inorganic biphenylene monolayer (I-BPN), compares it with biphenylene carbon monolayer (BPN), and evaluates structural, electronic, mechanical, vibrational, adsorption, and thermoelectric properties. I-BPN is reported as dynamically and mechanically stable, semiconducting with an indirect band gap of 1.88 eV, anisotropic in transport, and thermoelectrically promising with a peak ZT of about unity and a reduced total ZT when lattice thermal conductivity is included.Read more
Pristine I-BPN monolayer unit cell/supercell studied with DFT, phonons, AIMD, band structure, and thermoelectric transport.2 characterizations16 properties3 figuresSimulated Supercell DftB₃N₃Studied MaterialExpand
Pristine BPN monolayer used for comparison in DFT, phonon, and mechanical calculations.2 characterizations8 properties3 figuresSimulated Supercell DftC₆Studied MaterialExpand
O₂-adsorbed I-BPN monolayer configurations examined for chemical stability and adsorption behavior.2 propertiesSimulated Supercell DftB₃N₃Studied MaterialO₂Reactant SpeciesExpand