In order to control the magnetic properties and electronic structures of black phosphorene (BP) monolayer, the structures, electronic and magnetic properties of non-metallic elements doped BP monolayer without or with defects including P vacancy (VP) have been studied by density functional theory (DFT). Defective BP appears ferromagnetic metallicity, and the magnetic moment is 0.086 μB. The magnetism mainly comes from the spin polarization of P atoms near the defect point. For non-metallic elements doped intrinsic BP, system doped with B and N shows P-type semiconductor. C doped shows non-magnetic metal properties. Odoped exhibits magnetic P-type semiconductor. Si and S doped shows ferromagnetic metal properties. The magnetism mainly comes from the spin polarization of P atoms near the defect point, and a small part comes from doped atoms. In the case of non-metallic elements doped defective BP, the results show that flaw-b-C and flaw-s-Si exhibit non-magnetic metallic properties. The flaw-b-S shows P-type semiconductor with indirect band gap of 0.712 eV. Other systems exhibit ferromagnetic metallicity, and the magnetism mainly comes from the spin polarization of P atoms near defect point. Non-metallic elements doped BP monolayer without or with point defects can effectively adjust magnetic properties and electronic structures. 

First-principles calculations to investigate electronic structures and magnetic regulation of non-metallic elements doped BP with point defects.

Efficient materials with good optoelectronic properties are required for the good performance of photovoltaic devices. In this work, we present findings of a theoretical investigation of the structural, electronic, elastic, mechanical, and optical properties of K2CuX (X = As, Sb) ternary compounds. The computations were carried out by using the density functional theory (DFT) formalism as implemented in the quantum espresso (QE) software package. The calculated lattice constants of 19.1414 a.u (K2CuAs) and 20.0041 a.u (K2CuSb) are in agreement with the experimental results from the literature. The materials under study were found to have bandgaps of 1.050 eV (K2CuAs) and 1.129 eV (K2CuSb). The valence band was majorly formed by Cu-3d, As-2p, and Cu-4s states while the conduction band was majorly dominated by Cu-5p in K2CuAs, whereas in K2CuSb, the valence band was mainly formed by Cu-3d, Cu-4s, and Sb-3p states while the conduction band was majorly formed by Sb-3p and Cu-5p states. The investigated materials were found to be mechanically stable at zero pressure, ductile, and ionic. The optical absorption coefficient curves were found to cover the ultraviolet to visible (UV-Vis) regions, thus making K2CuAs and K2CuSb good UV-Vis absorbers hence their suitability for photovoltaic applications.

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First-Principle Calculations to Investigate Structural, Electronic, Elastic, Mechanical, and Optical Properties of K2CuX (X=As, Sb) Ternary Compounds

First-principles calculations to investigate structural stability, half-metallic behavior, thermophysical and thermoelectric properties of Co2YAl (Y= Mo, Tc) Full Heusler compounds

First-principles calculations to investigate physical properties of three magnetic sub lattice CaCu3Mn4-xIrxO12 (x = 0, 2 and 4) system via symmetry evaluation

First-principles calculations to investigate strong Half-metallic ferromagnetic and thermoelectric sensibility of LiCrX (X = S, Se, and Te) alloys

A series of full-Heusler based on rare earth Ag2YB (Y = Nd, Sm, Gd) are studied by linearized augmented plane waves with total potential (FP-LAPW) method. We have investigated the structural and elastic properties with generalized gradient approximation (GGA) using Perdew–Burke–Ernzehrof parameterization for electron exchange and correlation. We have found that our three compounds are stable in AlCu2Mn-type structure (FM) states that are ductile and anisotropic at equilibrium state. The lattice parameters, elastic constants, and their associated parameters are compared with other available experimental and theoretical results. The electronic and magnetic properties are studied with GGA and GGA + U approximations. Based on the quasi-harmonic Debye model, we have studied the variation of heat capacity and coefficient of thermal expansion as a function of temperature.

Bourahla Asma

Papers

Structural, mechanical, magnetic, electronic, and thermal investigations of Ag2YB (Y = Nd, Sm, Gd) full-Heusler alloys