AI-driven bandgap engineering of Mg–Ca Co-doped HgS semiconductors: A hybrid ML–DL–DFT+U framework for next-generation solar energy materials
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Computational Condensed Matter
- Publisher:
- Elsevier
- ISSN:
- 2352-2143
- Category:
- PHYSICS, CONDENSED MATTER
- Impact factor:
- 2.6
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25 parsed articles
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Latest articles
First-principles investigations on the structure, mechanical and thermal properties of Hf<sub>6</sub>(Ta<sub>1-x</sub>Nb<sub>x</sub>)<sub>2</sub>O<sub>17</sub> (x = 1/8, 2/8, 3/8, 4/8)
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Structural, electronic, and magnetic properties of N, P, As, Sb, and Bi dopants in 2D monolayer SiC for high-power electronic application
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Elastic properties and strain-tunable electronic properties of monolayer ZrS<sub>2</sub>: Achieving a direct band gap via uniaxial deformation
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Spin-polarized DFT+U insights into the multifunctional properties of rhombohedral (<em>R</em>3<em>c</em>) GaFeO<sub>3</sub>
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DFT＋U study of layered double hydroxide (A(H<sub>2</sub>O)<sub>6</sub>)Ni<sub>6</sub>M<sub>3</sub>(OH)<sub>18</sub>(SO<sub>4</sub>)<math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si16.svg" display="inline" id="d1e832" class="math"><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><mi>⋅</mi></mrow></math>6H<sub>2</sub>O, with A = Li or Na and M = Al or Co, for energy storage application
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Machine learning-enabled prediction of lattice constants of A<sub>2</sub>B<sub>2</sub>X<sub>7</sub> pyrochlores via cross-validated multiple linear regression model
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First principles study of CsTiO<sub>3</sub> for structural, electronic, mechanical, and optical properties with Zr and In doped for optoelectronic applications
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Halogen engineering in lead-free Mg<sub>3</sub>PX<sub>3</sub> perovskites: A first-principles investigation for UV to IR optoelectronic and photovoltaic applications
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First-principles study of p-type 2D-ZnS for high-performance optoelectronics and photovoltaics
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New 2D ternary pentagonal GaNAs monolayer for gas sensing: A density functional theory study
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Tunable mechanical and optoelectronic behavior of BC<math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si6.svg" display="inline" id="d1e1081" class="math"><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>N monolayers for solar devices
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First principles study of pristine and Mn-doped Cs<sub>2</sub>SnX<sub>6</sub> (X = Cl, Br, I): A multifunctional perspective for optoelectronic and thermoelectric applications
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Strain-engineered tunable electronic structure and spin texture in topological insulator Bi<sub>2</sub>Se<sub>3</sub>: Insights from first-principles calculations
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Energetic, electronic structure and work function of the (100), (110), and (111) SrO surfaces; A first-principles study
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Next-Generation lead-free halide perovskites: CsInX<sub>3</sub> (X = Br, Cl) for high-efficiency solar cells
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Theoretical predictions of structural, elastic, and electronic properties of γ-CsSn(I<sub>1-x</sub>Br<sub>x</sub>)<sub>3</sub> using first-principles calculations
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Chemical bonding, phase stability and magnetic property in Sm<sub>2</sub>Fe<sub>17</sub>X<sub>3</sub> (X=H, C, N): A first-principles perspective
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Quadrene: A novel quasi-2D carbon allotrope with high carrier mobility
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Investigating a novel antiperovskite K<sub>3</sub>HTe via first principles study supported by machine learning
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Piezoelectric response in quasi-2D XMSiN<math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si48.svg" display="inline" id="d1e2051" class="math"><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> (X = S, Se, Te; M = Mo, W) monolayers: Substrate effect
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First-principles investigation of A<sub>3</sub>BrO (A = Li, Na, K, Rb) antiperovskites for PV and optoelectronic devices
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Study of physical properties of the double perovskite Cs<sub>2</sub>RbBiCl<sub>6</sub>
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Structural optimization and thermodynamic stability of novel 2D trigonal Mg<sub>2</sub>Ga<sub>2</sub>S<sub>5</sub> monolayer for high-performance optoelectronic and thermoelectric characteristics via first-principles study
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Probing BN Co-doping in Quasi-2D qTP-C24 fullerene networks: First-Principles insights into tunable electronic, optical, and transport properties
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