Materials Science, Computational Theory and Mathematics, Electronic, Optical and Magnetic Materials, Atomic and Molecular Physics, and Optics
17
Scopus Publications
345
Scholar Citations
12
Scholar h-index
12
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Scopus Publications
Effect of anion (S<sup>-2</sup>& Se<sup>-2</sup>) replacement on photovoltaic properties in transition metal (Ba-Barium) chalcogenide perovskites Naincy Pandit, Anusha Dubey, Tarun Kumar Joshi, Akash Shukla, Upasana Rani, Peeyush Kumar Kamlesh, Rajeev Gupta, Tanuj Kumar, Kulwinder Kaur, and Ajay Singh Verma World Scientific Pub Co Pte Ltd Material scientists have stepped up their search for efficient materials in low-cost, high-stability, nontoxic energy conversion devices. In this paper, emerging materials inspire us to study one of the perovskite chalcogens made from alkaline-earth metals (Barelium). Therefore, we determined some fundamental properties with some application-based properties, which explained their applicability in energy conversion device fabrication by first-principles calculation within the WIEN2K Code. Structure stability has been verified by Birch–Murnaghan fits and thermal stability at different temperatures and pressure ranges is explained by Gibbs function in thermodynamic properties. By using modified Becke–Johnson (mBJ) potential, electronic and optical characteristics of these materials provide insight into their nature: they were revealed to be direct bandgap semiconductors with the calculated values of 1.77[Formula: see text]eV (1.25[Formula: see text]eV) for BaZrS3(BaZrSe3), respectively. Both materials exhibit transparency on low-energy striking photons and demonstrate absorption and optical conduction in the UV region. Both materials exhibit transparency on low-energy striking photons and demonstrate absorption and optical conduction in the UV region. In the thermoelectric parameter, the figure of merit (ZT) is unity at room temperature and decreases up to 0.98 with temperature increment which reveals that these materials will be helpful in thermoelectric devices. As per the application part, we carried out the calculation of the spectroscopic limited maximum efficiency (SLME) and found that efficiency increases from 6.5% to 27.1% (8.1% to 31.9%) for BaZrS3 (BaZrSe3), respectively. The film thickness increased from 100[Formula: see text]nm to 1[Formula: see text][Formula: see text]m at room temperature and then stabilized. This emerging study shows that these materials can be used as an alert substance in energy conversion device fabrications and the proposed outcomes are in good acceptance with the experimental and other theoretical data. As per the optical and thermoelectric parameters of these materials, we infer that both are promising candidates in energy conversion device fabrication.
Physical properties and power conversion e±ciency of SrZrX3 (X S and Se) chalcogenide perovskite solar cell Naincy Pandit, Rashmi Singh, Anand Kumar, Tarun Kumar Joshi, Akash Shukla, Upasana Rani, Peeyush Kumar Kamlesh, Tanuj Kumar, Priyanka, and Ajay Singh Verma World Scientific Pub Co Pte Ltd The search for efficient substances in energy conversion devices, which are low-cost, highly stable, and not hazardous to humanity has intensified among material scientists. Here, we have investigated the chalcogenide-based metal (Sr — strontium) perovskites in the context of developing materials. We have identified the electrical and optical features of these materials using the modified Becke–Johnson potential, revealing information about their nature. With computed values of 2.009[Formula: see text]eV for SrZrS3 and 1.096[Formula: see text]eV for SrZrSe3, respectively, they have shown to be direct bandgap semiconductors. We have also found that both materials exhibit transparency to the striking photon at low energy and demonstrate absorption and optical conduction in the UV region. These materials will be useful in thermoelectric devices because the transport property calculation shows that their figure of merit is unity at both low and high temperatures. In regard to applications, we determined the spectroscopic limited maximum efficiency (SLME) of SrZrS3 (SrZrSe3) and discovered that the efficiency increases from 6.3% to 22.3% (7.9% to 32%) when the film thickness is increased from 100[Formula: see text]nm to 1[Formula: see text][Formula: see text]m at 300[Formula: see text]K, after that it stabilizes. This research shows that these materials ought to be utilized as an alert substance in the design of energy conversion products, and the proposed results are supported by experimental and other theoretical data. We suggest that these substances are strong contenders for use in power conversion equipment depending upon their optical and transport characteristics.
Effect of anion (S<sup>-2</sup>& Se<sup>-2</sup>) replacement on photovoltaic properties in transition metal (Ba-Barium) chalcogenide perovskites Naincy Pandit, Anusha Dubey, Tarun Kumar Joshi, Akash Shukla, Upasana Rani, Peeyush Kumar Kamlesh, Rajeev Gupta, Tanuj Kumar, Kulwinder Kaur, and Ajay Singh Verma World Scientific Pub Co Pte Ltd Material scientists have stepped up their search for efficient materials in low-cost, high-stability, nontoxic energy conversion devices. In this paper, emerging materials inspire us to study one of the perovskite chalcogens made from alkaline-earth metals (Barelium). Therefore, we determined some fundamental properties with some application-based properties, which explained their applicability in energy conversion device fabrication by first-principles calculation within the WIEN2K Code. Structure stability has been verified by Birch–Murnaghan fits and thermal stability at different temperatures and pressure ranges is explained by Gibbs function in thermodynamic properties. By using modified Becke–Johnson (mBJ) potential, electronic and optical characteristics of these materials provide insight into their nature: they were revealed to be direct bandgap semiconductors with the calculated values of 1.77[Formula: see text]eV (1.25[Formula: see text]eV) for BaZrS3(BaZrSe3), respectively. Both materials exhibit transparency on low-energy striking photons and demonstrate absorption and optical conduction in the UV region. Both materials exhibit transparency on low-energy striking photons and demonstrate absorption and optical conduction in the UV region. In the thermoelectric parameter, the figure of merit (ZT) is unity at room temperature and decreases up to 0.98 with temperature increment which reveals that these materials will be helpful in thermoelectric devices. As per the application part, we carried out the calculation of the spectroscopic limited maximum efficiency (SLME) and found that efficiency increases from 6.5% to 27.1% (8.1% to 31.9%) for BaZrS3 (BaZrSe3), respectively. The film thickness increased from 100[Formula: see text]nm to 1[Formula: see text][Formula: see text]m at room temperature and then stabilized. This emerging study shows that these materials can be used as an alert substance in energy conversion device fabrications and the proposed outcomes are in good acceptance with the experimental and other theoretical data. As per the optical and thermoelectric parameters of these materials, we infer that both are promising candidates in energy conversion device fabrication.
Highly absorptive and mechanically stable double perovskites Cs<inf>2</inf>SnI<inf>6</inf>and Cs<inf>2</inf>SnKrI<inf>6</inf> Yashaswi Soni, Rohit Agrawal, Sanjay Pachori, Akash Shukla, and Ajay Singh Verma IOP Publishing Abstract Numerous double perovskites have demonstrated their astonishing potential in several optoelectronic and optical communication areas. Cs2SnI6 has also attracted attention because of its unique vacancy-ordered structure. However, Cs2SnI6 fitted them as good absorbing material still we have attempted to dope Kr atom at the vacancy site to intensify absorption. Herein, we have enumerated the structural, electronic, optical, mechanical and thermoelectric properties of Cs2SnI6 and Cs2SnKrI6. All these physical properties have been computed using density functional theory based Wien2K simulation code. Cs2SnKrI6 exhibits the indirect band gap of ∼ 1.36 eV and direct band gap of ∼ 1.37 eV. Cs2SnI6 and Cs2SnKrI6 both are optically active in visible and near-infrared regions with high absorption. The optical conductivity and power factor are also increased to a substantial level after doping. We have studied the elastic properties to examine the mechanical stability of these materials. We have found B/G ratio of 2.64 and 2.07 for Cs2SnI6 and Cs2SnKrI6 respectively, which demonstrates the ductile nature. After getting these constructive results, we have concluded that power conversion efficiency will also stimulate up to a great extent by doping.
An Implementation of wavelet analysis and transforming evaluation of varicocele in temperature images for diagnosis and grading Akash Shukla and Divya Sharma IEEE A pampiniform venous plexus dilation is known as a varicocele. Considering that over 40% of partners in infertile marriages have, it is connected to male infertility. Elevated scrotal temperature is thought to be the primary pathophysiological cause of poor spermastogenesis. Scrotal ultrasound/doppler and physical examination are the cornerstones for diagnosing varicocele. A extremely sensitive infrared camera is used in the diagnostic procedure known as thermography to assess temperature changes across the skin's surface. Regarding the diagnostic criteria for thermography in the diagnosis of varicocele, there is currently no agreement. The purpose of this study is to look at how digital thermography is used to diagnose varicocele. Materials and Techniques: 20 patients made up the study group, with ages ranging from 15.5 to 23.7 and a mean of 18.2 ± 2.4. Varicocele was unintentionally found in all cases during a routine medical examination. Three techniques were used to assess every patient. Physical examination, ultrasound/doppler, and infrared digital thermography were done in that order. All estimations were led utilizing an infrared camera, the Thermo Tracer TH7102WL from NEC Sanei Instruments, Ltd. in Japan. The insignificant distinguishable temperature goal (distinction) for this infrared framework is 0.07° C at 30°C, while the mathematical goal is 76.800 pixels per picture. Results: Right pampiniform plexus temperature was 32.53± 0.78°C and left pampiniform plexus temperature was 34.65 ± 0.66°C (territory: 34.1 to 36.3°C). Right gonad temperature was 32.19± 0.81°C and left gonad temperature was 33.58± 0.97°C (territory = 32.1-35°C). The essential thermographic side effect of varicocele is a pampiniform plexus temperature more prominent than 34°C, while a testicular temperature more prominent than 32°C is reminiscent of varicocele. The temperature distinction between the balls was 1.39°C, while the contrast between the left and right pampiniform plexus was 2.12°C (a scope of 0.9 to 4.7°C). All patients had their varicocele analyze effectively upheld by thermography. In conclusion, digital infrared thermography offers a practical and affordable varicocele diagnosis approach. It is important to do extra research on additional patients and solid workers to approve the strategy's awareness and explicitness and to make uniform analytic standards for the thermographic appraisal of varicocele.
Computational determination of the physical-thermoelectric parameters of tin-based organomatallic halide perovskites (CH<inf>3</inf>NH<inf>3</inf>SnX<inf>3</inf>, X = Br and I): Emerging materials for optoelectronic devices Akash Shukla, Vipan Kumar Sharma, Saral Kumar Gupta, and Ajay Singh Verma Elsevier BV Abstract The promising material hybrid Organic-Inorganic Perovskites (HOIP) has been frequently a subject of comprehensive and intensive experimental and theoretical studies. As Because of noxiousness and longtime environmental stability of heavy metal lead, since last few years non-lead based perovskites compounds either organic or inorganic are attracting attention in the solar cell formation. In this work, we have studied the fundamental properties of CH3NH3SnI3 and CH3NH3SnBr3 like structural, electronic, optical and thermoelectric. We have been used full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory (DFT) and implement it in Wien2k. The generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) for the exchange-correlation functional has been used to relax the structural parameters of these materials. The electronic properties have been evaluated by using different GGA and LDA (Local density approximation) exchange correlation potential. We have obtained the values of band gap 1.172 eV and 1.902 eV for CH3NH3SnI3 and CH3NH3SnBr3 respectively by TB-mBJ exchange-correlation potential. According the optical properties, we have seen that because of high absorption coefficient of CH3NH3SnI3 and CH3NH3SnBr3perovskites, they may be strongly applied in photovoltaic device for the visible to ultra-violet wavelength region. Thermoelectric properties have shown that at room temperature they also may be used as thermoelectric device. Based on my knowledge, the investigations on tin based perovskites have been discussed for first time.
Computational determination of structural, electronic, optical, thermoelectric and thermodynamic properties of hybrid perovskite CH<inf>3</inf>CH<inf>2</inf>NH<inf>3</inf>GeI<inf>3</inf>: An emerging material for photovoltaic cell Tarun Kumar Joshi, Akash Shukla, Giriraj Sharma, and Ajay Singh Verma Elsevier BV Abstract Owing to high power conversion efficiency and low-cost, methyl-ammonium lead-based halide (viz. CH3NH3PbI3) Perovskites have been emerging as the innovative candidate in the development of optoelectronic devices. However, the toxic lead in these materials is a major hurdle in its commercialization. Thus, there is an urgent need to replace lead with an appropriate element. Ethyl-ammonium based lead-free hybrid halide perovskites may be an alternative photovoltaic (PV) absorber material with appropriate band gap, high stability and non-toxic properties. Herein, we have investigated structural, electronic, optical, thermoelectric and thermodynamic properties of ethyl-ammonium germanium iodide (CH3CH2NH3GeI3 or EAGeI3) by full-potential augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code within the density functional theory (DFT). In this paper, we have found that EAGeI3 has direct band gap of 1.3 eV and high absorption coefficient greater than 104 cm−1 indicating its suitability as PV absorber material. We have also calculated thermoelectric coefficients as a function of carrier concentration, chemical potential and temperature. The thermodynamic calculations have been done within the quasi-harmonic approximation. As EAGeI3 has been studied first time for PV applications, the present study may open a new vista for more exhaustive experimental and theoretical investigations in search of non-toxic and eco-friendly PV materials.
Investigations of fundamental physical and thermoelectric properties of methylammonium lead iodide (CH<inf>3</inf>NH<inf>3</inf>PbI<inf>3</inf>) perovskites Akash Shukla, Vipan Kumar Sharma, Saral Kumar Gupta, and Ajay Singh Verma IOP Publishing We have explored structural, electronic, optical and thermoelectric properties of cubic phase CH3NH3PbI3 hybrid organic-inorganic perovskite by the first principles calculation based on density functional theory. Density of States (DOS) and band structure calculations shows that CH3NH3PbI3 has direct band gap in R symmetry point (0.5 0.5 0.5) about 1.601 eV. A previous experimental and theoretical result agrees well with structural and electronic parameters. The optical properties such as dielectric constant, dispersion and absorption parameter have also been calculated. We have also performed thermoelectric properties like as Seeback coefficient, electrical conductivity, power factor, thermal conductivity and figure of merits at different temperature. The observed result shows that this material is optically active in the visible and ultraviolet regions, and therefore can be successfully used for optoelectronic devices.
Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX3 (X= S, Se) N Pandit, R Singh, TK Joshi, A Shukla, PK Kamlesh, A Dubey, T Kumar, ... Journal of Computational Electronics 24 (1), 1-19 2025
Physical properties and power conversion efficiency of SrZrX3 (XS and Se) chalcogenide perovskite solar cell N Pandit, R Singh, A Kumar, TK Joshi, A Shukla, U Rani, PK Kamlesh, ... Modern Physics Letters B 38 (36), 2450345 2024
Effect of anion (S & Se) replacement on photovoltaic properties in transition metal (Ba-Barium) chalcogenide perovskites N Pandit, A Dubey, TK Joshi, A Shukla, U Rani, PK Kamlesh, R Gupta, ... International Journal of Modern Physics B, 2550059 2024
Highly absorptive and mechanically stable double perovskites Cs2SnI6 and Cs2SnKrI6. ASV Y. Soni, R. Agrawal, S. Pachori, A. Shukla Physica Scripta 2022
Transition metal-based halides double Cs2ZSbX6 (Z= Ag, Cu, and X= Cl, Br, I) perovskites: A mechanically stable and highly absorptive materials for photovoltaic devices Y Soni, U Rani, A Shukla, TK Joshi, AS Verma Journal of Solid State Chemistry 314, 123420 2022
Emerging Study on Lead‐Free Hybrid Double Perovskite (CH3NH3)2AgInBr6: Potential Material for Energy Conversion between Heat and Electricity U Rani, PK Kamlesh, R Agrawal, A Shukla, A Singh Verma Energy Technology 10 (9), 2200002 2022
First-principles calculations for fundamental and spectroscopic screening of hybrid perovskite (HC (NH2) 2PbI3) formamidinium lead iodide S Pachori, R Agrawal, A Shukla, AS Verma Materials Chemistry and Physics 287, 126149 2022
Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH2)2PbX3; X = Br, Cl]: Recent advances and perspectives S Pachori, R Agarwal, A Shukla, U Rani, AS Verma International Journal of Quantum Chemistry 121 (15), e26671 2021
Emerging potential antiperovskite materials ANX3 (A= P, As, Sb, Bi; X= Sr, Ca, Mg) for thermoelectric renewable energy generators U Rani, PK Kamlesh, A Shukla, AS Verma Journal of Solid State Chemistry 300, 122246 2021
First‐principles spectroscopic screening of hybrid perovskite (CH3CH2NH3PbI3) with fundamental physical properties: A potential photovoltaic absorber TK Joshi, A Shukla, G Sharma, AS Verma International Journal of Energy Research 45 (1), 908-919 2021
Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite (CH3NH3PbBr3) with mechanical stability constants S Choudhary, A Shukla, J Chaudhary, AS Verma International Journal of Energy Research 44 (14), 11614-11628 2020
Computational determination of the physical-thermoelectric parameters of tin-based organomatallic halide perovskites (CH3NH3SnX3, X= Br and I): Emerging materials for A Shukla, VK Sharma, SK Gupta, AS Verma Materials Chemistry and Physics 253, 123389 2020
Computational determination of structural, electronic, optical, thermoelectric and thermodynamic properties of hybrid perovskite CH3CH2NH3GeI3: an emerging material for TK Joshi, A Shukla, G Sharma, AS Verma Materials Chemistry and Physics 251, 123103 2020
Investigations of fundamental physical and thermoelectric properties of methylammonium lead iodide (CH3NH3PbI3) perovskites A Shukla, VK Sharma, SK Gupta, AS Verma Materials Research Express 6 (12), 126323 2020
Computational determination of the physical properties of ethyl-ammonium germanium iodide (CH3CH2NH3GeI3) an emerging material for photovoltaic cell TK Joshi, A Shukla, G Sharma, AS Verma Mater Chem Phys 251, 123103 2020
Synthesis, characterization of Mg (OH) 2 nanoparticles and its effect on photosynthetic efficiency in two cultivars of Brassica juncea germinated under cadmium toxicity A BOHRA, D SANADHYA, A SHUKLA RECENT ADVANCES IN BIOTECHNOLOGY & NANOBIOTECHNOLOGY, 9 2016
Growth and characterization of MgxZn1−xO thin films by aerosol-assisted chemical vapor deposition (AACVD) A Shukla, VK Kaushik, D Prasher Electronic Materials Letters 10, 61-65 2014
Akash Shuk Characteristics of A Bohra, D Sanadhya Brassica juncea
MOST CITED SCHOLAR PUBLICATIONS
Emerging Study on Lead‐Free Hybrid Double Perovskite (CH3NH3)2AgInBr6: Potential Material for Energy Conversion between Heat and Electricity U Rani, PK Kamlesh, R Agrawal, A Shukla, A Singh Verma Energy Technology 10 (9), 2200002 2022 Citations: 55
Transition metal-based halides double Cs2ZSbX6 (Z= Ag, Cu, and X= Cl, Br, I) perovskites: A mechanically stable and highly absorptive materials for photovoltaic devices Y Soni, U Rani, A Shukla, TK Joshi, AS Verma Journal of Solid State Chemistry 314, 123420 2022 Citations: 44
Emerging potential antiperovskite materials ANX3 (A= P, As, Sb, Bi; X= Sr, Ca, Mg) for thermoelectric renewable energy generators U Rani, PK Kamlesh, A Shukla, AS Verma Journal of Solid State Chemistry 300, 122246 2021 Citations: 34
Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite (CH3NH3PbBr3) with mechanical stability constants S Choudhary, A Shukla, J Chaudhary, AS Verma International Journal of Energy Research 44 (14), 11614-11628 2020 Citations: 28
Computational determination of the physical-thermoelectric parameters of tin-based organomatallic halide perovskites (CH3NH3SnX3, X= Br and I): Emerging materials for A Shukla, VK Sharma, SK Gupta, AS Verma Materials Chemistry and Physics 253, 123389 2020 Citations: 24
Physical properties and power conversion efficiency of SrZrX3 (XS and Se) chalcogenide perovskite solar cell N Pandit, R Singh, A Kumar, TK Joshi, A Shukla, U Rani, PK Kamlesh, ... Modern Physics Letters B 38 (36), 2450345 2024 Citations: 23
Growth and characterization of MgxZn1−xO thin films by aerosol-assisted chemical vapor deposition (AACVD) A Shukla, VK Kaushik, D Prasher Electronic Materials Letters 10, 61-65 2014 Citations: 23
Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH2)2PbX3; X = Br, Cl]: Recent advances and perspectives S Pachori, R Agarwal, A Shukla, U Rani, AS Verma International Journal of Quantum Chemistry 121 (15), e26671 2021 Citations: 22
Computational determination of structural, electronic, optical, thermoelectric and thermodynamic properties of hybrid perovskite CH3CH2NH3GeI3: an emerging material for TK Joshi, A Shukla, G Sharma, AS Verma Materials Chemistry and Physics 251, 123103 2020 Citations: 20
Investigations of fundamental physical and thermoelectric properties of methylammonium lead iodide (CH3NH3PbI3) perovskites A Shukla, VK Sharma, SK Gupta, AS Verma Materials Research Express 6 (12), 126323 2020 Citations: 19
First‐principles spectroscopic screening of hybrid perovskite (CH3CH2NH3PbI3) with fundamental physical properties: A potential photovoltaic absorber TK Joshi, A Shukla, G Sharma, AS Verma International Journal of Energy Research 45 (1), 908-919 2021 Citations: 17
Effect of anion (S & Se) replacement on photovoltaic properties in transition metal (Ba-Barium) chalcogenide perovskites N Pandit, A Dubey, TK Joshi, A Shukla, U Rani, PK Kamlesh, R Gupta, ... International Journal of Modern Physics B, 2550059 2024 Citations: 15
Highly absorptive and mechanically stable double perovskites Cs2SnI6 and Cs2SnKrI6. ASV Y. Soni, R. Agrawal, S. Pachori, A. Shukla Physica Scripta 2022 Citations: 8
Computational determination of the physical properties of ethyl-ammonium germanium iodide (CH3CH2NH3GeI3) an emerging material for photovoltaic cell TK Joshi, A Shukla, G Sharma, AS Verma Mater Chem Phys 251, 123103 2020 Citations: 6
First-principles calculations for fundamental and spectroscopic screening of hybrid perovskite (HC (NH2) 2PbI3) formamidinium lead iodide S Pachori, R Agrawal, A Shukla, AS Verma Materials Chemistry and Physics 287, 126149 2022 Citations: 4
Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX3 (X= S, Se) N Pandit, R Singh, TK Joshi, A Shukla, PK Kamlesh, A Dubey, T Kumar, ... Journal of Computational Electronics 24 (1), 1-19 2025 Citations: 2
Synthesis, characterization of Mg (OH) 2 nanoparticles and its effect on photosynthetic efficiency in two cultivars of Brassica juncea germinated under cadmium toxicity A BOHRA, D SANADHYA, A SHUKLA RECENT ADVANCES IN BIOTECHNOLOGY & NANOBIOTECHNOLOGY, 9 2016 Citations: 1