The stannite structured ZnAg2SnS4 was developed from its parent composition ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands for photocatalytic effect on organic and waste water treatment have been increasing around the globe. First and foremost, the geometry optimization was performed by density functional theory (DFT) of the generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE)-ballpark figured as the successful candidate for computational screening containing heavy metal complexes. The structural geometry parameters were determined along with the electronic band structure, density of state (DOS), partial density of state (PDOS), Mulliken charge population, elastic constant, and optical characteristics. When the Ge (ZnAg2GeS4) atom has been swapped out by a Sn (ZnAg2SnS4) atom, the changes in band gap is noticeable, which rises from 0.94 eV to 1.15 eV with the same geometry and surface area. But, after 7% Fe doping, it has decreased to 0.32 eV. The PDOS demonstrates that the production of hydrogen for photocatalytic influence on wastewater treatment is dependent on the Fe atom's ability to induce and boost the electron density in both the conduction band and the valence band. The study of the elastic constant and mechanical constant revealed that these crystals are extremely stable in any environment. The dielectric constant and optical absorptions illustrate the superior evidence for photocatalytic activity. To sum up, it could be said that after doping of Fe, the elastic constant and mechanical constant show all universal anisotropic index crystals and ZnAg2Sn0.93Fe0.07S4 can absorb a variety of UV radiation, which raises the possibility that it could function as a photocatalyst.

Mohammad Jahidul Islam

Md. Sabbir Hasan Sohag

Unesco Chakma

Ajoy Kumer

Md. Monsur Alam

Mohammed Nazrul Islam Khan

Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Principle Study

To examine the effects of the nonlocal thermoelastic parameters in a nanoscale semiconductor material, a novel nonlocal model with variable thermal conductivity is provided in this study. The photothermal diffusion (PTD) processes in a chemical action are utilized in the framework of the governing equations. When elastic, thermal, and plasma waves interact, the nonlocal continuum theory is used to create this model. For the main formulations to get the analytical solutions of the thermal stress, displacement, carrier density, and temperature during the nanoscale thermo-photo-electric medium, the Laplace transformation approach in one dimension (1D) of a thin circular plate is utilized. To create the physical fields, mechanical forces and thermal loads are applied to the semiconductor’s free surface. To acquire the full solutions of the research areas in the time-space domains, the inverse of the Laplace transform is applied with several numerical approximation techniques. Under the impact of nonlocal factors, the principal physical fields are visually depicted and theoretically explained.

Shreen El-Sapa

Khaled Lotfy

Alaa A. El-Bary

M. H. Ahmed

Photo Thermal Diffusion of Excited Nonlocal Semiconductor Circular Plate Medium with Variable Thermal Conductivity

The manuscript substantiates the structural and electronic properties of covalent triazine frameworks (CTF)/As van der Waals heterostructures (vdWh) employing the standard first-principles calculation method. The numerical results designate that the CTF/As vdWh has robust crystal structures, a type-II band alignment (BA), and an indirect bandgap of 1.44 eV. The calculated results demonstrate that the strain could lead to interesting indirect-direct semiconductor transitions, while the external electric field could give rise to type-II to type-I BA and semiconductor-metal transitions. The underlined outcomes present the workability of CTF/As vdWhs in unprecedented high-performance optoelectronic equipment.

Jianhua Zhu

Liping Hao

Jing Pan

Xingyi Tan

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

In this study, the structural, electronic, elastic, phonon vibration, thermodynamic features, and optical properties of the orthorhombic phase of (space group Pnma) <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-3.29115pt" id="M1" height="12.5273pt" version="1.1" viewBox="-0.0498162 -9.23615 40.5778 12.5273" width="40.5778pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><path id="g121-65" d="M614 175C564 76 510 21 408 21C256 21 146 149 146 336C146 488 235 629 402 629C510 629 570 586 597 480L626 488C620 541 614 582 606 638C578 643 510 665 429 665C206 665 44 527 44 316C44 157 153 -15 402 -15C474 -15 558 5 586 11C604 45 629 119 643 165L614 175Z"/></g><g transform="matrix(.013,0,0,-0.013,8.762,0)"><path id="g121-95" d="M433 39L423 65C413 59 399 54 387 54C370 54 352 69 352 114V299C352 352 342 392 307 422C285 440 255 449 225 449C168 437 102 399 75 379C56 365 44 353 44 339C44 315 69 296 87 296C101 296 111 303 116 319C124 349 133 371 145 385C156 397 171 404 190 404C241 404 275 364 275 291V274C253 256 180 229 120 209C65 190 39 159 39 110C39 47 88 -12 159 -12C189 -12 237 25 277 52C282 35 288 21 301 8C312 -3 333 -12 348 -12L433 39ZM275 84C256 65 221 48 195 48C164 48 124 73 124 124C124 161 146 180 185 198C206 208 254 229 275 240V84Z"/></g><g transform="matrix(.013,0,0,-0.013,14.47,0)"><path id="g121-70" d="M729 650H468V622C546 615 554 610 554 527V365H213V527C213 610 221 616 297 622V650H38V622C120 616 128 611 128 527V123C128 39 120 34 40 28V0H303V28C221 34 213 40 213 123V322H554V123C554 39 546 34 460 28V0H728V28C647 34 639 39 639 123V527C639 610 647 615 729 622V650Z"/></g><g transform="matrix(.013,0,0,-0.013,24.219,0)"><path id="g121-100" d="M54 437L27 408L31 397H101V103C101 37 94 32 30 26V0H266V25C187 33 180 36 180 110V397H288C299 404 304 428 298 437H180V477C179 562 190 610 203 630C214 647 230 659 256 659C289 659 318 641 337 622C346 612 355 612 364 619C374 627 380 635 383 643C388 655 387 667 378 678C362 697 333 710 299 712C260 707 225 689 189 659C135 613 119 563 112 541S101 490 101 458V437H54Z"/></g><g transform="matrix(.013,0,0,-0.013,29.241,0)"><path id="g121-81" d="M409 504C401 567 396 607 392 642C354 654 312 665 266 665C137 665 60 583 60 487C60 374 161 325 225 290C300 250 355 215 355 141C355 68 311 21 235 21C131 21 86 122 71 183L41 176C48 128 61 42 68 21C78 16 93 8 118 0C142 -7 175 -15 216 -15C349 -15 438 69 438 174C438 287 344 333 265 374C186 414 138 449 138 522C138 576 172 631 249 631C336 631 363 562 380 499L409 504Z"/></g><g transform="matrix(.0091,0,0,-0.0091,35.403,3.132)"><path id="g50-52" d="M290 377C321 398 342 415 358 430C378 450 389 473 389 502C389 578 329 635 238 635H237C184 635 137 610 109 578L64 515L88 493C112 529 154 573 208 573S303 542 303 482C303 409 233 370 141 341L149 308C165 313 190 319 215 319C272 319 341 283 341 193C342 98 292 43 222 43C163 43 122 72 96 94C88 101 79 100 70 94C61 87 47 73 46 60C44 47 48 37 62 23C76 10 118 -12 165 -12C238 -12 430 62 430 223C430 297 379 359 290 375V377Z"/></g></svg> were examined by first-principles calculations utilizing the plane wave ultrasoft pseudopotentials in generalized gradient approximations (GGAs) and with Hubbard on-site correction (DFT + U). To improve the value of the band gap, the exchange correlation potential is also approximated with Hubbard correction (GGA + U). The equilibrium state properties such as lattice parameters, unit cell volume, bulk modulus, and its derivative were calculated and are in good agreement with the existing data. The mechanical properties such as bulk modulus, shear modulus, Young’s modulus, and elastic anisotropy were determined from the obtained elastic constants. The ratio of bulk modulus to shear modulus confirms that the orthorhombic phase of <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-3.29115pt" id="M2" height="12.5273pt" version="1.1" viewBox="-0.0498162 -9.23615 40.5778 12.5273" width="40.5778pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><use xlink:href="#g121-65"/></g><g transform="matrix(.013,0,0,-0.013,8.762,0)"><use xlink:href="#g121-95"/></g><g transform="matrix(.013,0,0,-0.013,14.47,0)"><use xlink:href="#g121-70"/></g><g transform="matrix(.013,0,0,-0.013,24.219,0)"><use xlink:href="#g121-100"/></g><g transform="matrix(.013,0,0,-0.013,29.241,0)"><use xlink:href="#g121-81"/></g><g transform="matrix(.0091,0,0,-0.0091,35.532,3.132)"><use xlink:href="#g50-52"/></g></svg> is a ductile material. In addition, the longitudinal sound velocity, transverse sound velocity, and Debye temperature for <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-3.29115pt" id="M3" height="12.5273pt" version="1.1" viewBox="-0.0498162 -9.23615 40.5778 12.5273" width="40.5778pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><use xlink:href="#g121-65"/></g><g transform="matrix(.013,0,0,-0.013,8.762,0)"><use xlink:href="#g121-95"/></g><g transform="matrix(.013,0,0,-0.013,14.47,0)"><use xlink:href="#g121-70"/></g><g transform="matrix(.013,0,0,-0.013,24.219,0)"><use xlink:href="#g121-100"/></g><g transform="matrix(.013,0,0,-0.013,29.241,0)"><use xlink:href="#g121-81"/></g><g transform="matrix(.0091,0,0,-0.0091,35.403,3.132)"><use xlink:href="#g50-52"/></g></svg> have been computed. The absence of negative frequencies in the phonon dispersion curve and the phonon density of states confirm that <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-3.29115pt" id="M4" height="12.5273pt" version="1.1" viewBox="-0.0498162 -9.23615 40.5778 12.5273" width="40.5778pt"><g transform="matrix(.013,0,0,-0.013,0,0)"><use xlink:href="#g121-65"/></g><g transform="matrix(.013,0,0,-0.013,8.762,0)"><use xlink:href="#g121-95"/></g><g transform="matrix(.013,0,0,-0.013,14.47,0)"><use xlink:href="#g121-70"/></g><g transform="matrix(.013,0,0,-0.013,24.219,0)"><use xlink:href="#g121-100"/></g><g transform="matrix(.013,0,0,-0.013,29.241,0)"><use xlink:href="#g121-81"/></g><g transform="matrix(.0091,0,0,-0.0091,35.532,3.132)"><use xlink:href="#g50-52"/></g></svg> in the orthorhombic phase is dynamically stable. The thermodynamic parameters such as free energy, entropy, and heat capacity were examined with variations in temperature. Finally, the absorption coefficient, dielectric constant, energy loss function, reflectivity, and refractive index are discussed in detail in the spectral range 0–1.6 Ry (21.77 eV). The polarizations along (100), (010), and (001) directions significantly show different optical responses.

Mulugetta Kassa

Nebiyu Debelo

Menberu Woldemariam

The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application

Ternary boron-carbon-nitride compounds are the hardest, chemically stable, and most applicable semiconductors in optoelectronic devices. We investigate the quasi-particle and excitonic properties of type II o-BC2N using many-body perturbation theory (MBPT). The state-of-the-art GW and BSE methods were used to determine the accurate band gap and excited-state characteristics of this material. We simulate the convergence test and structural optimization in DFT, which is the starting point for the GW calculation. We also compute the convergence test of the parameters in GW and BSE. As a result, the bandgap of our system is found to be 2.31 eV and 1.95 eV using the GW approximation and DFT-PBE, respectively. Since the valence and conduction band edges are located at different Brillouin zones, we decide that o-BC2N is an indirect bandgap semiconductor. In addition, by applying the scissor operator, we corrected the quasi-particle bandgap, which shows almost the same result as the GW approximation. Furthermore, using the BSE algorithm, we calculate the optical bandgap of type II o-BC2N to be 4.0 eV with the excitonic effect and 4.4 eV without the excitonic effect. The highest peaks of the imaginary dielectric function with the excitonic effect shift to a lower energy level at 11 eV than without the excitonic effect at 13.5 eV. The electron charge distribution is computed by fixing the hole position. Finally, we suggest that type II o-BC2N is promising for the application of optoelectronic semiconductors.

Genene Shiferaw Aga

Pooran Singh

Chernet Amente Geffe

First-Principles Study of the Quasi-Particle and Excitonic Effect in o-BC2N: The GW + BSE Study

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Advances in Condensed Matter Physics

Table of Contents

Table of Contents: 2023

Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg₂SnS₄ and ZnAg₂Sn_0.93Fe_0.07S₄ Photocatalyst Effort on Wastewater Treatment through the First Principle Study

Photo Thermal Diffusion of Excited Nonlocal Semiconductor Circular Plate Medium with Variable Thermal Conductivity

Theoretical Study on the Electronic Properties of Two-Dimensional Covalent Triazine Frameworks/As van der Waals Heterostructures

The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS₃ for Optoelectronic Application

First-Principles Study of the Quasi-Particle and Excitonic Effect in o-BC₂N: The GW + BSE Study