Two-dimensional GaP monolayer with tunable electrical and optical properties

: The optical characteristics of two-dimensional (2D) monolayer formations in GaP. According to the predicted binding energies, the GaP monolayers are in constant contact. GaP monolayer was revealed to be semiconducting, with gaps of 2.080 eV. Furthermore, the predicted optical properties indicate that the GaP monolayer will absorb light at wavelengths ranging from infrared to ultraviolet. As a result, GaP monolayer should be appealing for visible-light communication and photocatalytic devices. It is possible to determine that this layer is kinematically stable by studying the form of the phonon, as all frequencies have positive values and there are no negative values for frequency. It is also worth noting that the frequency values exceed 1150 cm -1 . Finally, the unexpectedly good properties of GaP monolayer are expected to be used in a variety of combinations in solar cells, field-effect transistors, catalysts, and optical devices.

and electrical properties, two-dimensional (2D) materials have rapidly emerged since the discovery of graphene [1].Because of its extraordinary properties, particularly its great mobility, graphene has emerged as a potential material for optoelectronic applications [2].Graphene, on the other hand, is unsuitable for optoelectronic applications due to its energy-free band gap [3,4].As a result, researchers have been attempting to enlarge the graphene energy gap in order to generate a highly efficient energy gap suitable for optoelectronic applications.

Electronic and structural properties:
We started looking for GaP monolayer structure by improving the architectures presented in Fig. 2. GaP has a lattice constant (a) of 3.919 Å and a bond length of (2.262), which is consistent with prior findings [53,54].
The calculated direct band gap of GaP is 2.080 eV, which is less than previously projected theoretical values [55][56][57], and this value is in the visible light range, hinting optoelectronic applications, however the valence band maximum (VBM) is at the K point and the conduction band minimum (CBM) is at the M-K point.orbital of Ga and a little bit of the 3p orbital of P, while in the valence band representing the negative part, the highest contribution comes from the 3p orbital of P, and a little bit of the 4p orbital of Ga.As for the black color in fig.3, it represents the sum of the contributions, i.e. the total density of states.

Optical properties:
Understanding the behaviour of materials necessitates knowledge of their optical characteristics.By observing the shape of the phonon, Fig. 4, it can be confirmed that this layer is dynamically stable, as it is noted that all frequencies have positive values and there are no negative values for frequency.It is also noted that the frequency values reach 1150 cm-1.cteristics.This is owing to their importance in understanding how materials behave when they interact with light.Particularly sensitive to light are 2D monolayers.

Conclusion:
Finally, the structural and optoelectronic properties of GaP monolayer was investigated using dispersion-corrected DFT calculations.The results reveal that the contact between isolated GaP monolayers is simple to build.Monolayers may be readily formed since all linkages are present.Negative energy exist in these different substances.However, GaP monolayers can absorb light at wavelengths ranging from infrared to ultraviolet, and their absorption coefficients are comparable to those of perovskites.As a result, the monomeric structures investigated are likely to be employed in solar cells in these areas.Furthermore, the maximum conductivity and reflectance values in the UV region.The suggested results allow these monomeric structures to be used in electrical and optical applications.

Fig. 2 .
Fig. 2. GaP monolayer electronic band structures.The horizontal red dashed line denotes the Fermi levels.3.Results and discussion3.1.Electronic and structural properties:We started looking for GaP monolayer structure by improving the architectures presented in Fig.2.GaP has a lattice constant (a) of 3.919 Å and a bond length of (2.262), which is consistent with prior findings[53,54].The calculated direct band gap of GaP is 2.080 eV, which is less than previously projected theoretical values[55][56][57], and this value is in the visible light range, hinting optoelectronic applications, however the valence band maximum (VBM) is at the K point and the conduction band minimum (CBM) is at the M-K point.Fig.3, shows that the highest contribution is in the conduction band representing the positive part, which comes from the 4p orbital of Ga, the 4s

Fig. 3 ,‫االساسية‬
Fig. 2. GaP monolayer electronic band structures.The horizontal red dashed line denotes the Fermi levels.3.Results and discussion3.1.Electronic and structural properties:We started looking for GaP monolayer structure by improving the architectures presented in Fig.2.GaP has a lattice constant (a) of 3.919 Å and a bond length of (2.262), which is consistent with prior findings[53,54].The calculated direct band gap of GaP is 2.080 eV, which is less than previously projected theoretical values[55][56][57], and this value is in the visible light range, hinting optoelectronic applications, however the valence band maximum (VBM) is at the K point and the conduction band minimum (CBM) is at the M-K point.Fig.3, shows that the highest contribution is in the conduction band representing the positive part, which comes from the 4p orbital of Ga, the 4s

Fig. 3 .
Fig. 3. TDOS of Gap monolayer.The Fermi levels are marked by the vertical dashed line.3.2Optical properties:Understanding the behaviour of materials necessitates knowledge of their optical characteristics.By observing the shape of the phonon, Fig.4, it can be confirmed that this layer is dynamically stable, as it is noted that all frequencies have positive values and there are no negative values for frequency.It is also noted that the frequency values reach 1150 cm-1.cteristics.This is owing to their importance in understanding how materials behave when they interact with light.Particularly sensitive to light are 2D monolayers.Figure5depicts the greatest peaks of reflectance, absorption, refractive index, and dielectric function for GaP monolayers.The maximum peaks of reflectance and absorption for GaP are 0.102 at 9.26 eV and 9.93*104 at 9.15 eV, respectively; the real image and image of the maximum peak of refractive index are 1.59 at 6.04 eV and 0.675 at 9.07, respectively; and the

Figure 5
Fig. 3. TDOS of Gap monolayer.The Fermi levels are marked by the vertical dashed line.3.2Optical properties:Understanding the behaviour of materials necessitates knowledge of their optical characteristics.By observing the shape of the phonon, Fig.4, it can be confirmed that this layer is dynamically stable, as it is noted that all frequencies have positive values and there are no negative values for frequency.It is also noted that the frequency values reach 1150 cm-1.cteristics.This is owing to their importance in understanding how materials behave when they interact with light.Particularly sensitive to light are 2D monolayers.Figure5depicts the greatest peaks of reflectance, absorption, refractive index, and dielectric function for GaP monolayers.The maximum peaks of reflectance and absorption for GaP are 0.102 at 9.26 eV and 9.93*104 at 9.15 eV, respectively; the real image and image of the maximum peak of refractive index are 1.59 at 6.04 eV and 0.675 at 9.07, respectively; and the
Fig. 5.The optical properties of GaP (A, B, ,C and D) monolayer.4.Conclusion:Finally, the structural and optoelectronic properties of GaP monolayer was investigated using dispersion-corrected DFT calculations.The results reveal that the contact between isolated GaP monolayers is simple to build.Monolayers may be readily formed since all linkages are present.Negative energy exist in these different substances.However, GaP monolayers can absorb light at wavelengths ranging from infrared to ultraviolet, and their absorption coefficients are comparable to those of perovskites.As a result, the monomeric structures investigated are likely to be employed in solar cells in these areas.Furthermore, the maximum conductivity and reflectance values in the UV region.The suggested results allow these monomeric structures to be used in electrical and optical applications.5. References 1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, A. A. Firsov, I.V. Grigorieva, Electric field effect in atomically thin carbon films, Science 306 (2004) 666-669, https://doi.org/10.1126/science.1102896(80-.). 2. K.I.Bolotin, K.J. Sikes, Z. Jiang, M. Klima, G. Fudenberg, J. Hone, P. Kim, H. L. Stormer, Ultrahigh electron mobility in suspended graphene, Solid State Commun.146 (2008) 351-355, https://doi.org/10.1016/J.SSC.2008.02.024.

Journal of the College of Basic Education Vol.29 (NO. 121) 2023, pp. 33-47
Fig. 1.Top and side views of GaP monolayer