Dibya Prakash Rai
@pucollege.edu.in
Assistant Professor
Pachhunga University College
RESEARCH INTERESTS
Transition Metal based strongly correlated materials (Heusler compounds, half metals). Thermoelectric materials and enhancing their efficiency on doping of heavy elements. 2D single/multi atomic layers, superlattices, nanostructuring, Ferroelectric, Piezoelectricity.
FUTURE PROJECTS
Development of High Energy NASICON-Type Cathode Materials for Sodium-ion Batteries
Applications Invited
D. Saritha
"Design and Preparation of Novel Electrode Cathode/Anode Materials for high energy capacity rechargeable Na-ions Battery Experiment and ab-initio theory."
Applications Invited
D. Saritha
Scopus Publications
Scholar Citations
Scholar h-index
Scholar i10-index
Scopus Publications
Lalhumhima, Bernard Lalroliana, R. Zosiamliana, Lalmuanchhana, Dibya Prakash Rai, Ramesh Chandra Tiwari, Lalmuanpuia Vanchhawng, Lalrinthara Pachuau, and Lalhriatzuala
Elsevier BV
Adil Es-Smairi, Nejma Fazouan, E Maskar, Ibrahim Bziz, Mohammed Sabil, Ayan Banik, and D P Rai
IOP Publishing
Abstract In this current study, we used the density functional theory method to examine the physical properties of ZnS nanosheets doped with Tm, Y, Gd, and Eu at a concentration of 6.25%. The non-magnetic phase is energetically stable when doped with Y and Tm. However, the ferromagnetic state is thermodynamically stable when doped with Eu and Gd, show negative formation energy. The optimised structure is a planar structure for all doped systems, with an increase in the lattice parameter and bond length. On doping, the Fermi level is pushed into the conduction band, narrowing the band gap and exhibiting typical n-type semiconducting behaviour. In a wider optical window, Tm and Y-doped systems have lower reflectance and more excellent transmittance than Gd and Eu-doped systems in the visible light spectrum. The electrical conductivity has been calculated using the BoltzTrap package. The electrical conductivity has been enhanced by doping, making it suitable for optoelectronic, solar cells, spintronics, and thermoelectrics applications.
E. Maskar, A. Fakhim Lamrani, Adil Es-Smairi, Ahmed Louardi, A. Yvaz, and D.P. Rai
Elsevier BV
R Zosiamliana, Lalrin Kima, Zodin Mawia, Lalhriat Zuala, G Abdurakhmanov, and D P Rai
IOP Publishing
Abstract In this study, we explored the electronic and thermoelectric (TE) properties of the Na-based Quaternary Heusler Alloys (QHAs) NaHfXGe (X = Co, Rh, Ir) using density functional theory (DFT). We performed the spin-polarized DFT calculations at the general gradient approximation (GGA) level and confirmed the ground state non-magnetic configuration of NaHfXGe. The mechanical and thermodynamical stabilities are analyzed and discussed to validate the stability by calculating the elastic constant and phonon dispersion curve. A thorough investigation on the electronic properties are carried out by performing the GGA, GGA+U, and GGA+SOC formalism where we report the semi-conducting characteristic of NaHfCoGe and NaHfRhGe QHAs. However, NaHfIrGe is predicted to be a non-magnetic metal. From the calculated optical properties we found that the most active optical absorption occurs within the vis–UV region with α > 105 cm−1, therefore the studied QHAs are proposed to be a promising optoelectronic materials. The results of the thermodynamic properties have shown that NaHfXGe follows Debye’s low-temperature specific heat law and the classical thermodynamics of the Dulong-Petit law at high temperatures. The calculated TE efficiency using GGA+SOC formalism at T = 1200 K are ZT∼1.22 and 0.57 for NaHfCoGe and NaHfRhGe, suggesting that these materials are potential TE materials to operate at high temperature.
A. T. Mamadalimov, N. K. Khakimova, Sh.M. Norbekov, A.Kh. Yunusov, and D. P. Rai
Springer Science and Business Media LLC
Adil Es-Smairi, Nejma Fazouan, E. Maskar, Ibrahim Bziz, Mohammed Sabil, and D.P. Rai
Elsevier BV
Lalengmawia Celestine, Renthlei Zosiamliana, Shivraj Gurung, Shalika Ram Bhandari, Amel Laref, Sherzod Abdullaev, and Dibya Prakash Rai
Wiley
AbstractBy means of the study of the first principles within the framework of density functional theory, the inorganic metal halide perovskite CsGeX3 (X = Cl, Br, and I) is thoroughly investigated for its potential application in the field of green energy harvest. The structural, electronic, optical, mechanical, and piezoelectric properties have been calculated. Herein, the computed electronic properties reveal a direct bandgap semiconducting nature with electronic bandgap E = 2.01, 1.38, and 0.85 eV for X = Cl, Br, and I, respectively. Since the most prominent absorption peak falls within the vis–UV region, this implies that they are the potential candidates for photovoltaic applications. To check and verify the thermal stability, the MD simulation was performed with time steps up to 5 ps. The highest piezoelectric coefficient values are 0.731, 1.829, and 12.48 C m−2 for X = Cl, Br, and I, respectively. The higher piezoelectric responses indicate the signature of the efficient energy materials for energy harvest through electromechanical processes.
Zosiamliana Renthlei, L. Celestine, Lalrin Kima, Lalhriat Zuala, Zodin Mawia, Bhanu Chettri, Yumnam Thakur Singh, Sherzod Abdullaev, Mohammed Ezzeldien, and Dibya Prakash Rai
American Chemical Society (ACS)
Adil Es-Smairi, Nejma Fazoun, E. Maskar, Ibrahim Bziz, Ahmed Ouhammou, El Houssine Atmani, A. Laref, Samah Al-Qaisi, and D. P. Rai
World Scientific Pub Co Pte Ltd
Using the Wien2k code based on Full Potential Linearized Augmented Plane Wave approach, the density functional theory was used to examine the structural and opto-electronic properties of CuO. The 4D-optimize option and the Perdew–Burke–Ernzerhof (PBE)-sol functional are used to optimize the structural parameters. Generalized Gradient Approximation (GGA) with PBE-scheme along with the screened Coulomb interaction [Formula: see text] and modified Becke–Johnson (GGA–TB-mBJ) potential was performed for the overall calculations. The computed band energies were taken as the key input to extract the transport properties with the help of the Boltzmann transport equation. In contrast to the gap energy provided by the [Formula: see text] ([Formula: see text][Formula: see text]eV), it is demonstrated that the gap energy produced by the TB-mBJ is [Formula: see text][Formula: see text]eV, which is close to the experimental data. The optical characteristics show a high absorption coefficient in the ultraviolet region, an average transmittance of about 65% in the visible range, which covers a wide spectrum of light, and an average reflectance of about 18% in visible light. At low temperatures, the carrier mobility limits the CuO conductivity, whereas, at high temperatures, the carrier concentration dominates. CuO is a potential material for solar cell applications as an absorbent layer and antireflection coating due to these characteristics.
Samah Al‐Qaisi, Abdelazim M. Mebed, Muhammad Mushtaq, D. P. Rai, Tahani A. Alrebdi, Rais Ahmad Sheikh, Habib Rached, R. Ahmed, Muhammad Faizan, S. Bouzgarrou,et al.
Wiley
In this study, structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy-ordered double perovskites Rb2 XCl6 (X = Se, Ti) were explored theoretically. The results revealed that Rb2SeCl6 and Rb2 TiCl6 are indirect band gap (Eg ) semiconductors with Eg values of 2.95 eV, and 2.84 eV respectively. The calculated properties (phonons, elastic constant, Poisson's ratio, and Pugh's ratio) revealed that both materials are dynamically and chemically stable and can exhibit brittle (Rb2 SeCl6 ) and ductile (Rb2 TiCl6 ) nature. From the analysis of optical parameters, it was noticed that the refractive index of the materials has a value of 1.5-2.0 where light absorption was found from the visible to the ultraviolet region. The thermoelectric properties determined by using the BoltzTrap code demonstrated that at room temperature, the Figure of merit (ZT) was found to be 0.74 and 0.76 for Rb2 SeCl6 and Rb2 TiCl6 , respectively. Despite a moderate value of ZT in such materials, further studies might explore effective methods for tuning the electronic band gap and improving the thermoelectric response of the material for practical energy production applications.
Mwende Mbilo, Robinson Musembi, and D. P. Rai
Springer Science and Business Media LLC
Lalmuan Chhana, Lalrin Kima, Ramesh Chandra Tiwari, Zodin Mawia, Dibya Prakash Rai, Ningthoujam Surajkumar Singh, Yengkhom Rangeela Devi, Lalmuanpuia Vanchhawng, Shivraj Gurung, and Lalhriat Zuala
IOP Publishing
Abstract Using Density Functional Theory (DFT), 2D hexagonal silicene-ZnS-silicene trilayer heterostructure was studied with van der Waals correction as implemented in Grimme’s method. Small lattice mismatch of about 0.77% only between silicene and ZnS monolayer suggest ease in formation of sandwiched heterostructure. The negative value of total energy at 298 K from MD simulation confirms its ground state stability. Unlike monolayer silicene, our trilayer heterostructure exhibits a direct band gap of 0.63 eV in its equilibrium state. Calculated elastic moduli predict that Si-ZnS-Si has an enhanced ability to resist tensile and shear deformation than the pristine silicene and ZnS monolayer. Due to strong van der Waal’s interaction between the layers, Si-ZnS-Si has much lower thermal coefficient of linear expansion and therefore is more stable against any thermally induced deformation. When a transverse external electric field is applied, we observe direct-to-indirect band gap transition. On increasing the electric field further, the heterostructure remains indirect band gap semiconductor until it abruptly transforms to metallic nature at 1.0 V Å−1. Theoretical prediction of heterostructure property presented in this work may provide valuable data for developing future nanoelectronic devices.
M. Musa Saad H.-E., A. Almeshal, Ahmed Elhag, B. O. Alsobhi, and D. P. Rai
Springer Science and Business Media LLC
Zosiamliana Renthlei, Mattipally Prasad, Juluru Sivakumar, Lalhriat Zuala, Lalrinthara Pachuau, Yengkhom Rangeela Devi, Ningthoujam Surajkumar Singh, Gulmurza Abdurakhmanov, Amel Laref, and Dibya Prakash Rai
American Chemical Society (ACS)
In this paper, we have tried to elucidate the variation of structural, electronic, and thermodynamic properties of glasslike Na2GeO3 under compressive isotropic pressure within a framework of density functional theory (DFT). The result shows stable structural (orthorhombic → tetragonal) and electronic (indirect → direct) phase transitions at P ∼ 20 GPa. The electronic band gap transition plays a key role in the enhancement of optical properties. The results of the thermodynamic properties have shown that Na2GeO3 follows Debye’s low-temperature specific heat law and the classical thermodynamic of the Dulong–Petit law at high temperature. The pressure sensitivity of the electronic properties led us to compute the piezoelectric tensor (both in relaxed and clamped ions). We have observed significant electric responses in the form of a piezoelectric coefficient under applied pressure. This property suggested that Na2GeO3 could be a potential material for energy harvest in future energy-efficient devices. As expected, Na2GeO3 becomes harder and harder under compressive pressure up to the phase transition pressure (∼20 GPa) which can be read from Pugh’s ratio (kH) > 1.75, however, at pressures above 20 GPa kH < 1.75, which may be due to the formation of fractures at high pressure.
S. Laghzaoui, A. Fakhim Lamrani, R. Ahl Laamara, E. Maskar, Amel Laref, Mattipally Prasad, J. Sivakumar, and D. P. Rai
World Scientific Pub Co Pte Ltd
Under the effect of uniaxial compressive strain along [001]-direction, the electronic, magneto-optical, and electronic transport properties of double perovskite oxide were realized by substituting the Ti atom by Cr atom in Ca2TiMnO6 (CTMO). A first-principles method within the various approximations (PBEsol-GGA, GGA+U, YS-PBE0 and TB-mBJ) has been employed. The analysis of the electronic structure reveals that the compound Ca2CrMnO6 (CCMO) has a half-metallic (HM) ferromagnet (FM) nature which attributes to hybridization between Cr-3[Formula: see text], Mn-3[Formula: see text] and O-2[Formula: see text] states. CTMO exhibits an integer value of magnetic moment 3 [Formula: see text]. However, CCMO exhibits the half-metallicity (HM) under compressive strain from −2% to −5% with the total magnetic moment, a value of 5 [Formula: see text]. CCMO possesses a mediocre spin-down bandgap ([Formula: see text]2 eV) optimum for thermoelectricity and optoelectronics. The optical properties within GGA+U reveal that the CCMO can absorb light under all frequencies. We have calculated the Seebeck coefficient, and electrical and electronic thermal conductivities to determine the thermoelectric (TE) figure of merit (ZT), which is found to be approaching 1 at room temperature considering the spin-down electrons. This compound CCMO may be used for optoelectronic, solar cell, and TE applications due to its amazing properties.
Lalrinkima, S. M. Kastuar, L. Zadeng, R. Zosiamliana, B. Chettri, Y. T. Singh, L. Zuala, D. P. Rai, and C. E. Ekuma
American Physical Society (APS)
S. G. Chigarev, L. A. Fomin, D. P. Rai, E. A. Vilkov, O. A. Byshevsky-Konopko, D. L. Zagorsky, I. M. Doludenko, and A. I. Panas
World Scientific Pub Co Pte Ltd
An experimental approach to the problem of the energy distribution of radiation in the THz range created by an electron flow passing through a magnetic junction between thermal and dynamic is considered. The experimental results obtained during the operation of a spin-injection emitter based on an array of heterogeneous magnetic nanowires (NWs) confirmed the assumption about the “competition” of thermal and dynamic radiation processes.
Yumnam Thakur Singh, Bhanu Chettri, Lalrin Kima, Zosiamliana Renthlei, Prasanta Kumar Patra, Mattipally Prasad, Juluru Sivakumar, Amel Laref, Madhav Prasad Ghimire, and Dibya Prakash Rai
American Chemical Society (ACS)
Bhanu Chettri, Prasanta Kumar Patra, Yumnam Thakur Singh, Zosiamliana Renthlei, Lalrinkima, Lalrinthara Pachuau, Mohammed Ezzeldien, Amel Laref, and Dibya Prakash Rai
American Chemical Society (ACS)
D. P. Rai and C. E. Ekuma
World Scientific Pub Co Pte Ltd
In this paper, we have explored the electronic and magnetic properties of MS2([Formula: see text], Ni) using first-principles calculations. Our data show rather high tunability of the electronic and magnetic properties of the alloy Co[Formula: see text]NixS2[Formula: see text] with the emergence of half-metallicity that persisted up to the intermediate doping concentration. The half-metallic ground state is characterized by large spin polarization at the Fermi level ([Formula: see text]). Beyond the critical doping concentration [Formula: see text], we obtained a metallic solution followed by an antiferromagnetic ground state at a larger doping concentration. This study provides the underlying physics to understand the low-energy Hilbert space and reports the role of the Fermi surface in controlling the electron transport and thus elucidating the anomalous electronic and magnetic behavior of Co[Formula: see text]NixS2.
E. Maskar, A. Fakhim Lamrani, M. Belaiche, Mountaser ES-SEMYHY, M. Khuili, Mattipally Prasad, J. Sivakumar, Amel Laref, and D. P. Rai
World Scientific Pub Co Pte Ltd
In this research, we have employed the Density Functional Theory (DFT) to successfully study the structural, elastic, thermoelectric, and optoelectronic properties of hexagonal halide perovskites CsGeX3 ([Formula: see text], Cl, and Br). We used the Modified Becke–Johnson (MBJ-GGA) potential approximation to profoundly describe the band structure. The compounds of this interesting study are ductile, anisotropic, and mechanically stable. Our study showed that the optical properties are significant, among which are the following: the absorption is higher in the ultraviolet range, and the transmittance reaches a maximum level, which is 80% in the visible and infrared ranges. These substances can be employed in various optoelectronic systems that work in visible and ultraviolet energies. Furthermore, the transport properties are remarkably improved and reached the ZT [Formula: see text]. These characteristics proved that they have an interesting potential for thermoelectric uses. We emphasized that this study provided the theoretical foundation of these structures’ elastic, electronic, and optical properties.
E. Maskar, A. Fakhim Lamrani, M. Belaiche, A. Es-Smairi, A. Laref, M. Prasad, J. Sivakumar, and D. P. Rai
Springer Science and Business Media LLC
S. Laghzaoui, A. Fakhim Lamrani, R. Ahl Laamara, E. Maskar, Amel Laref, Mohammed Ezzeldien, and D.P. Rai
Elsevier BV
Lalmuan Chhana, Bernard Lalroliana, Ramesh Chandra Tiwari, Bhanu Chettri, Lalrinthara Pachuau, Shivraj Gurung, Lalmuanpuia Vanchhawng, Dibya Prakash Rai, Lalhriat Zuala, and Ramakrishna Madaka
American Chemical Society (ACS)
Adsorption of carbon monoxide (CO) and hydrogen fluoride (HF) gas molecules on a ZnS monolayer with weak van der Waals interactions is studied using the DFT + U method. From our calculation, the ZnS monolayer shows chemisorption with CO (Eads = −0.96 eV) and HF (Eads = −0.86 eV) gas molecules. Bader charge analysis shows that charge transfer is independent of the binding environment. A higher energy barrier for CO when migrating from one optimal site to another suggests that clustering may be avoided by the introduction of multiple CO molecules upon ZnS, while the diffusion energy barrier (DEB) for HF suggests that binding may occur more easily for HF gas upon the ZnS ML. Adsorption of the considered diatomic molecule also results in a significant variation in effective mass and therefore can be used to enhance the carrier mobility of the ZnS ML. Additionally, the calculation of recovery time shows that desirable sensing and desorption performance for CO and HF gas molecules can be achieved at room temperature (300 K).
Bhanu Chettri, Prasanta Kumar Patra, Zosiamliana Renthlei, Amel Laref, and Dibya Prakash Rai
American Chemical Society (ACS)